 Entering Gaussian System, Link 0=g09
 Initial command:
 /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/storage/work/j/jdb488/Allison_Cu/Gau-32493.inp" -scrdir="/storage/work/j/jdb488/Allison_Cu/"
 Entering Link 1 = /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     32495.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                31-Aug-2022 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=8GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Wed Aug 31 14:38:07 2022, MaxMem=  1073741824 cpu:         6.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 -----------------------------
 Pro_RR_H_Neu_Pro_CuCl_H2O.xyz
 -----------------------------
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 2
 C                     1.82515   1.64189  -0.47817 
 C                     3.22842   1.24483  -0.87871 
 C                     4.25443   1.3331    0.27921 
 C                     4.4876   -0.11735   0.69708 
 C                     4.37781  -0.8799   -0.60642 
 N                     3.23152  -0.19264  -1.29989 
 O                     1.5936    2.89908  -0.221 
 O                     0.93668   0.82956  -0.38019 
 H                     5.45972  -0.25638   1.1547 
 H                     3.72761  -0.45363   1.39635 
 H                     5.16551   1.77824  -0.10242 
 H                     3.89717   1.94914   1.09552 
 H                     2.34953  -0.64784  -1.03164 
 H                     4.13881  -1.93002  -0.51034 
 H                     5.25455  -0.75793  -1.22925 
 H                     3.53091   1.85198  -1.72365 
 H                     2.3469    3.48174  -0.34677 
 C                    -3.38398  -0.86503  -0.64898 
 C                    -3.31254   0.63221  -0.77674 
 O                    -2.40388  -1.55424  -0.40418 
 O                    -4.56461  -1.37067  -0.84177 
 H                    -4.54736  -2.3315   -0.76736 
 N                    -1.93293   1.07123  -0.44339 
 C                    -2.01793   2.02808   0.70931 
 H                    -1.54167   1.55528  -1.23805 
 C                    -3.34425   1.70165   1.37147 
 H                    -2.01962   3.04149   0.32184 
 H                    -1.1616    1.89752   1.35594 
 C                    -4.2487    1.37886   0.18804 
 H                    -3.71235   2.53252   1.96229 
 H                    -3.24949   0.84156   2.03008 
 H                    -4.58538   2.29089  -0.29338 
 H                    -5.12205   0.79326   0.44718 
 H                    -3.5472    0.85815  -1.81282 
 Cu                   -0.6878   -0.50443  -0.16745 
 Cl                    0.69615  -2.24991  -0.62445 
 O                    -0.47293  -0.45218   1.98737 
 O                     1.81979  -1.80428   2.42687 
 H                    -1.19134  -0.78984   2.5204 
 H                     0.33426  -0.91799   2.27773 
 H                     1.94589  -2.39689   3.16646 
 H                     1.78848  -2.34836   1.63613 
 H                     3.29516  -0.2829   -2.30766 
 
 Add virtual bond connecting atoms H40        and O38        Dist= 3.28D+00.
 Add virtual bond connecting atoms Cu35       and O8         Dist= 3.99D+00.
 Add virtual bond connecting atoms O37        and Cu35       Dist= 4.09D+00.
 The following ModRedundant input section has been read:
 
 NAtoms=     43 NQM=       43 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12          12          12          14          16          16           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  14.0030740  15.9949146  15.9949146   1.0078250   1.0078250
 NucSpn=           0           0           0           0           0           2           0           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   0.0000000   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   6.0000000   6.0000000   7.0000000   8.0000000   8.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1           1           1           1           1           1           1          12          12          16
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250  12.0000000  12.0000000  15.9949146
 NucSpn=           1           1           1           1           1           1           1           0           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   0.0000000   0.0000000   0.0000000
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   6.0000000   6.0000000   8.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          16           1          14          12           1          12           1           1          12           1
 AtmWgt=  15.9949146   1.0078250  14.0030740  12.0000000   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000   1.0078250
 NucSpn=           0           1           2           0           1           0           1           1           0           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.4037610   0.0000000   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000   2.7928460
 AtZNuc=   8.0000000   1.0000000   7.0000000   6.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000   1.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1           1           1           1          63          35          16          16           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250  62.9295992  34.9688527  15.9949146  15.9949146   1.0078250   1.0078250
 NucSpn=           1           1           1           1           3           3           0           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460   2.2233000   0.8218740   0.0000000   0.0000000   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000  29.0000000  17.0000000   8.0000000   8.0000000   1.0000000   1.0000000

  Atom        41          42          43
 IAtWgt=           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Wed Aug 31 14:38:08 2022, MaxMem=  1073741824 cpu:         2.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5124         calculate D2E/DX2 analytically  !
 ! R2    R(1,7)                  1.3039         calculate D2E/DX2 analytically  !
 ! R3    R(1,8)                  1.2078         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.5496         calculate D2E/DX2 analytically  !
 ! R5    R(2,6)                  1.4979         calculate D2E/DX2 analytically  !
 ! R6    R(2,16)                 1.0835         calculate D2E/DX2 analytically  !
 ! R7    R(3,4)                  1.5273         calculate D2E/DX2 analytically  !
 ! R8    R(3,11)                 1.0834         calculate D2E/DX2 analytically  !
 ! R9    R(3,12)                 1.0833         calculate D2E/DX2 analytically  !
 ! R10   R(4,5)                  1.5141         calculate D2E/DX2 analytically  !
 ! R11   R(4,9)                  1.0834         calculate D2E/DX2 analytically  !
 ! R12   R(4,10)                 1.0861         calculate D2E/DX2 analytically  !
 ! R13   R(5,6)                  1.5057         calculate D2E/DX2 analytically  !
 ! R14   R(5,14)                 1.0812         calculate D2E/DX2 analytically  !
 ! R15   R(5,15)                 1.0823         calculate D2E/DX2 analytically  !
 ! R16   R(6,13)                 1.0281         calculate D2E/DX2 analytically  !
 ! R17   R(6,43)                 1.0138         calculate D2E/DX2 analytically  !
 ! R18   R(7,17)                 0.9606         calculate D2E/DX2 analytically  !
 ! R19   R(8,35)                 2.1128         calculate D2E/DX2 analytically  !
 ! R20   R(18,19)                1.5044         calculate D2E/DX2 analytically  !
 ! R21   R(18,20)                1.2229         calculate D2E/DX2 analytically  !
 ! R22   R(18,21)                1.2987         calculate D2E/DX2 analytically  !
 ! R23   R(19,23)                1.4857         calculate D2E/DX2 analytically  !
 ! R24   R(19,29)                1.5378         calculate D2E/DX2 analytically  !
 ! R25   R(19,34)                1.0861         calculate D2E/DX2 analytically  !
 ! R26   R(20,35)                2.0256         calculate D2E/DX2 analytically  !
 ! R27   R(21,22)                0.9639         calculate D2E/DX2 analytically  !
 ! R28   R(23,24)                1.5005         calculate D2E/DX2 analytically  !
 ! R29   R(23,25)                1.0094         calculate D2E/DX2 analytically  !
 ! R30   R(23,35)                2.0271         calculate D2E/DX2 analytically  !
 ! R31   R(24,26)                1.5179         calculate D2E/DX2 analytically  !
 ! R32   R(24,27)                1.085          calculate D2E/DX2 analytically  !
 ! R33   R(24,28)                1.081          calculate D2E/DX2 analytically  !
 ! R34   R(26,29)                1.5241         calculate D2E/DX2 analytically  !
 ! R35   R(26,30)                1.0839         calculate D2E/DX2 analytically  !
 ! R36   R(26,31)                1.0874         calculate D2E/DX2 analytically  !
 ! R37   R(29,32)                1.0849         calculate D2E/DX2 analytically  !
 ! R38   R(29,33)                1.083          calculate D2E/DX2 analytically  !
 ! R39   R(35,36)                2.274          calculate D2E/DX2 analytically  !
 ! R40   R(35,37)                2.1661         calculate D2E/DX2 analytically  !
 ! R41   R(37,39)                0.9562         calculate D2E/DX2 analytically  !
 ! R42   R(37,40)                0.9761         calculate D2E/DX2 analytically  !
 ! R43   R(38,40)                1.7363         calculate D2E/DX2 analytically  !
 ! R44   R(38,41)                0.9561         calculate D2E/DX2 analytically  !
 ! R45   R(38,42)                0.9604         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,7)              118.043          calculate D2E/DX2 analytically  !
 ! A2    A(2,1,8)              121.8326         calculate D2E/DX2 analytically  !
 ! A3    A(7,1,8)              120.1195         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              113.6713         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,6)              109.1681         calculate D2E/DX2 analytically  !
 ! A6    A(1,2,16)             108.5691         calculate D2E/DX2 analytically  !
 ! A7    A(3,2,6)              105.2717         calculate D2E/DX2 analytically  !
 ! A8    A(3,2,16)             111.4649         calculate D2E/DX2 analytically  !
 ! A9    A(6,2,16)             108.5356         calculate D2E/DX2 analytically  !
 ! A10   A(2,3,4)              104.562          calculate D2E/DX2 analytically  !
 ! A11   A(2,3,11)             108.48           calculate D2E/DX2 analytically  !
 ! A12   A(2,3,12)             112.1551         calculate D2E/DX2 analytically  !
 ! A13   A(4,3,11)             110.9873         calculate D2E/DX2 analytically  !
 ! A14   A(4,3,12)             112.5959         calculate D2E/DX2 analytically  !
 ! A15   A(11,3,12)            108.0056         calculate D2E/DX2 analytically  !
 ! A16   A(3,4,5)              103.3949         calculate D2E/DX2 analytically  !
 ! A17   A(3,4,9)              111.9878         calculate D2E/DX2 analytically  !
 ! A18   A(3,4,10)             111.3062         calculate D2E/DX2 analytically  !
 ! A19   A(5,4,9)              111.3504         calculate D2E/DX2 analytically  !
 ! A20   A(5,4,10)             110.34           calculate D2E/DX2 analytically  !
 ! A21   A(9,4,10)             108.4317         calculate D2E/DX2 analytically  !
 ! A22   A(4,5,6)              102.8158         calculate D2E/DX2 analytically  !
 ! A23   A(4,5,14)             115.382          calculate D2E/DX2 analytically  !
 ! A24   A(4,5,15)             112.3275         calculate D2E/DX2 analytically  !
 ! A25   A(6,5,14)             108.4179         calculate D2E/DX2 analytically  !
 ! A26   A(6,5,15)             107.4705         calculate D2E/DX2 analytically  !
 ! A27   A(14,5,15)            109.8536         calculate D2E/DX2 analytically  !
 ! A28   A(2,6,5)              108.0651         calculate D2E/DX2 analytically  !
 ! A29   A(2,6,13)             110.4718         calculate D2E/DX2 analytically  !
 ! A30   A(2,6,43)             111.4122         calculate D2E/DX2 analytically  !
 ! A31   A(5,6,13)             109.3184         calculate D2E/DX2 analytically  !
 ! A32   A(5,6,43)             111.6779         calculate D2E/DX2 analytically  !
 ! A33   A(13,6,43)            105.8897         calculate D2E/DX2 analytically  !
 ! A34   A(1,7,17)             114.8172         calculate D2E/DX2 analytically  !
 ! A35   A(19,18,20)           122.6727         calculate D2E/DX2 analytically  !
 ! A36   A(19,18,21)           114.7118         calculate D2E/DX2 analytically  !
 ! A37   A(20,18,21)           122.6056         calculate D2E/DX2 analytically  !
 ! A38   A(18,19,23)           108.6112         calculate D2E/DX2 analytically  !
 ! A39   A(18,19,29)           113.6438         calculate D2E/DX2 analytically  !
 ! A40   A(18,19,34)           106.1285         calculate D2E/DX2 analytically  !
 ! A41   A(23,19,29)           106.3242         calculate D2E/DX2 analytically  !
 ! A42   A(23,19,34)           110.6844         calculate D2E/DX2 analytically  !
 ! A43   A(29,19,34)           111.4672         calculate D2E/DX2 analytically  !
 ! A44   A(18,20,35)           114.2229         calculate D2E/DX2 analytically  !
 ! A45   A(18,21,22)           111.124          calculate D2E/DX2 analytically  !
 ! A46   A(19,23,24)           107.951          calculate D2E/DX2 analytically  !
 ! A47   A(19,23,25)           108.9659         calculate D2E/DX2 analytically  !
 ! A48   A(19,23,35)           111.7924         calculate D2E/DX2 analytically  !
 ! A49   A(24,23,25)           108.7194         calculate D2E/DX2 analytically  !
 ! A50   A(24,23,35)           115.2076         calculate D2E/DX2 analytically  !
 ! A51   A(25,23,35)           103.9944         calculate D2E/DX2 analytically  !
 ! A52   A(23,24,26)           104.3279         calculate D2E/DX2 analytically  !
 ! A53   A(23,24,27)           108.7459         calculate D2E/DX2 analytically  !
 ! A54   A(23,24,28)           109.733          calculate D2E/DX2 analytically  !
 ! A55   A(26,24,27)           110.8121         calculate D2E/DX2 analytically  !
 ! A56   A(26,24,28)           113.9081         calculate D2E/DX2 analytically  !
 ! A57   A(27,24,28)           109.1282         calculate D2E/DX2 analytically  !
 ! A58   A(24,26,29)           103.0238         calculate D2E/DX2 analytically  !
 ! A59   A(24,26,30)           111.6944         calculate D2E/DX2 analytically  !
 ! A60   A(24,26,31)           110.987          calculate D2E/DX2 analytically  !
 ! A61   A(29,26,30)           112.5858         calculate D2E/DX2 analytically  !
 ! A62   A(29,26,31)           110.7622         calculate D2E/DX2 analytically  !
 ! A63   A(30,26,31)           107.8029         calculate D2E/DX2 analytically  !
 ! A64   A(19,29,26)           103.2222         calculate D2E/DX2 analytically  !
 ! A65   A(19,29,32)           108.5851         calculate D2E/DX2 analytically  !
 ! A66   A(19,29,33)           112.2421         calculate D2E/DX2 analytically  !
 ! A67   A(26,29,32)           110.5303         calculate D2E/DX2 analytically  !
 ! A68   A(26,29,33)           114.0356         calculate D2E/DX2 analytically  !
 ! A69   A(32,29,33)           108.0896         calculate D2E/DX2 analytically  !
 ! A70   A(8,35,23)             88.1545         calculate D2E/DX2 analytically  !
 ! A71   A(8,35,36)             89.7976         calculate D2E/DX2 analytically  !
 ! A72   A(8,35,37)             90.4965         calculate D2E/DX2 analytically  !
 ! A73   A(20,35,23)            82.3317         calculate D2E/DX2 analytically  !
 ! A74   A(20,35,36)            95.4111         calculate D2E/DX2 analytically  !
 ! A75   A(20,35,37)           102.2863         calculate D2E/DX2 analytically  !
 ! A76   A(23,35,36)           160.5826         calculate D2E/DX2 analytically  !
 ! A77   A(23,35,37)           100.2295         calculate D2E/DX2 analytically  !
 ! A78   A(36,35,37)            99.0945         calculate D2E/DX2 analytically  !
 ! A79   A(35,37,39)           118.1325         calculate D2E/DX2 analytically  !
 ! A80   A(35,37,40)           111.4952         calculate D2E/DX2 analytically  !
 ! A81   A(39,37,40)           106.6763         calculate D2E/DX2 analytically  !
 ! A82   A(40,38,41)           119.7158         calculate D2E/DX2 analytically  !
 ! A83   A(40,38,42)           100.9866         calculate D2E/DX2 analytically  !
 ! A84   A(41,38,42)           106.8633         calculate D2E/DX2 analytically  !
 ! A85   L(1,8,35,10,-1)       181.885          calculate D2E/DX2 analytically  !
 ! A86   L(8,35,20,23,-1)      170.4862         calculate D2E/DX2 analytically  !
 ! A87   L(37,40,38,1,-1)      172.2696         calculate D2E/DX2 analytically  !
 ! A88   L(1,8,35,10,-2)       177.2354         calculate D2E/DX2 analytically  !
 ! A89   L(8,35,20,23,-2)      168.6486         calculate D2E/DX2 analytically  !
 ! A90   L(37,40,38,1,-2)      189.7965         calculate D2E/DX2 analytically  !
 ! D1    D(7,1,2,3)             70.2266         calculate D2E/DX2 analytically  !
 ! D2    D(7,1,2,6)           -172.5889         calculate D2E/DX2 analytically  !
 ! D3    D(7,1,2,16)           -54.4369         calculate D2E/DX2 analytically  !
 ! D4    D(8,1,2,3)           -108.9725         calculate D2E/DX2 analytically  !
 ! D5    D(8,1,2,6)              8.212          calculate D2E/DX2 analytically  !
 ! D6    D(8,1,2,16)           126.364          calculate D2E/DX2 analytically  !
 ! D7    D(2,1,7,17)             2.4217         calculate D2E/DX2 analytically  !
 ! D8    D(8,1,7,17)          -178.3649         calculate D2E/DX2 analytically  !
 ! D9    D(2,1,35,23)         -157.4962         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,35,36)            3.1701         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,35,37)          102.2682         calculate D2E/DX2 analytically  !
 ! D12   D(7,1,35,23)           23.534          calculate D2E/DX2 analytically  !
 ! D13   D(7,1,35,36)         -175.7996         calculate D2E/DX2 analytically  !
 ! D14   D(7,1,35,37)          -76.7015         calculate D2E/DX2 analytically  !
 ! D15   D(1,2,3,4)            104.208          calculate D2E/DX2 analytically  !
 ! D16   D(1,2,3,11)          -137.3034         calculate D2E/DX2 analytically  !
 ! D17   D(1,2,3,12)           -18.0955         calculate D2E/DX2 analytically  !
 ! D18   D(6,2,3,4)            -15.2194         calculate D2E/DX2 analytically  !
 ! D19   D(6,2,3,11)           103.2693         calculate D2E/DX2 analytically  !
 ! D20   D(6,2,3,12)          -137.5228         calculate D2E/DX2 analytically  !
 ! D21   D(16,2,3,4)          -132.7001         calculate D2E/DX2 analytically  !
 ! D22   D(16,2,3,11)          -14.2114         calculate D2E/DX2 analytically  !
 ! D23   D(16,2,3,12)          104.9965         calculate D2E/DX2 analytically  !
 ! D24   D(1,2,6,5)           -132.1313         calculate D2E/DX2 analytically  !
 ! D25   D(1,2,6,13)           -12.5803         calculate D2E/DX2 analytically  !
 ! D26   D(1,2,6,43)           104.8266         calculate D2E/DX2 analytically  !
 ! D27   D(3,2,6,5)             -9.7518         calculate D2E/DX2 analytically  !
 ! D28   D(3,2,6,13)           109.7992         calculate D2E/DX2 analytically  !
 ! D29   D(3,2,6,43)          -132.7939         calculate D2E/DX2 analytically  !
 ! D30   D(16,2,6,5)           109.6957         calculate D2E/DX2 analytically  !
 ! D31   D(16,2,6,13)         -130.7532         calculate D2E/DX2 analytically  !
 ! D32   D(16,2,6,43)          -13.3464         calculate D2E/DX2 analytically  !
 ! D33   D(2,3,4,5)             34.2554         calculate D2E/DX2 analytically  !
 ! D34   D(2,3,4,9)            154.2397         calculate D2E/DX2 analytically  !
 ! D35   D(2,3,4,10)           -84.1952         calculate D2E/DX2 analytically  !
 ! D36   D(11,3,4,5)           -82.5149         calculate D2E/DX2 analytically  !
 ! D37   D(11,3,4,9)            37.4694         calculate D2E/DX2 analytically  !
 ! D38   D(11,3,4,10)          159.0345         calculate D2E/DX2 analytically  !
 ! D39   D(12,3,4,5)           156.2702         calculate D2E/DX2 analytically  !
 ! D40   D(12,3,4,9)           -83.7455         calculate D2E/DX2 analytically  !
 ! D41   D(12,3,4,10)           37.8196         calculate D2E/DX2 analytically  !
 ! D42   D(3,4,5,6)            -39.96           calculate D2E/DX2 analytically  !
 ! D43   D(3,4,5,14)          -157.7717         calculate D2E/DX2 analytically  !
 ! D44   D(3,4,5,15)            75.2707         calculate D2E/DX2 analytically  !
 ! D45   D(9,4,5,6)           -160.3795         calculate D2E/DX2 analytically  !
 ! D46   D(9,4,5,14)            81.8088         calculate D2E/DX2 analytically  !
 ! D47   D(9,4,5,15)           -45.1488         calculate D2E/DX2 analytically  !
 ! D48   D(10,4,5,6)            79.1594         calculate D2E/DX2 analytically  !
 ! D49   D(10,4,5,14)          -38.6523         calculate D2E/DX2 analytically  !
 ! D50   D(10,4,5,15)         -165.6099         calculate D2E/DX2 analytically  !
 ! D51   D(4,5,6,2)             31.0744         calculate D2E/DX2 analytically  !
 ! D52   D(4,5,6,13)           -89.2021         calculate D2E/DX2 analytically  !
 ! D53   D(4,5,6,43)           153.9548         calculate D2E/DX2 analytically  !
 ! D54   D(14,5,6,2)           153.6961         calculate D2E/DX2 analytically  !
 ! D55   D(14,5,6,13)           33.4195         calculate D2E/DX2 analytically  !
 ! D56   D(14,5,6,43)          -83.4236         calculate D2E/DX2 analytically  !
 ! D57   D(15,5,6,2)           -87.6139         calculate D2E/DX2 analytically  !
 ! D58   D(15,5,6,13)          152.1096         calculate D2E/DX2 analytically  !
 ! D59   D(15,5,6,43)           35.2665         calculate D2E/DX2 analytically  !
 ! D60   D(20,18,19,23)         -4.8424         calculate D2E/DX2 analytically  !
 ! D61   D(20,18,19,29)       -122.954          calculate D2E/DX2 analytically  !
 ! D62   D(20,18,19,34)        114.1938         calculate D2E/DX2 analytically  !
 ! D63   D(21,18,19,23)        176.2797         calculate D2E/DX2 analytically  !
 ! D64   D(21,18,19,29)         58.1681         calculate D2E/DX2 analytically  !
 ! D65   D(21,18,19,34)        -64.6841         calculate D2E/DX2 analytically  !
 ! D66   D(19,18,20,35)          0.6205         calculate D2E/DX2 analytically  !
 ! D67   D(21,18,20,35)        179.4104         calculate D2E/DX2 analytically  !
 ! D68   D(19,18,21,22)        178.7285         calculate D2E/DX2 analytically  !
 ! D69   D(20,18,21,22)         -0.1503         calculate D2E/DX2 analytically  !
 ! D70   D(18,19,23,24)       -121.2994         calculate D2E/DX2 analytically  !
 ! D71   D(18,19,23,25)        120.7921         calculate D2E/DX2 analytically  !
 ! D72   D(18,19,23,35)          6.4117         calculate D2E/DX2 analytically  !
 ! D73   D(29,19,23,24)          1.356          calculate D2E/DX2 analytically  !
 ! D74   D(29,19,23,25)       -116.5525         calculate D2E/DX2 analytically  !
 ! D75   D(29,19,23,35)        129.0671         calculate D2E/DX2 analytically  !
 ! D76   D(34,19,23,24)        122.5673         calculate D2E/DX2 analytically  !
 ! D77   D(34,19,23,25)          4.6588         calculate D2E/DX2 analytically  !
 ! D78   D(34,19,23,35)       -109.7216         calculate D2E/DX2 analytically  !
 ! D79   D(18,19,29,26)         95.2308         calculate D2E/DX2 analytically  !
 ! D80   D(18,19,29,32)       -147.4416         calculate D2E/DX2 analytically  !
 ! D81   D(18,19,29,33)        -28.007          calculate D2E/DX2 analytically  !
 ! D82   D(23,19,29,26)        -24.1918         calculate D2E/DX2 analytically  !
 ! D83   D(23,19,29,32)         93.1358         calculate D2E/DX2 analytically  !
 ! D84   D(23,19,29,33)       -147.4296         calculate D2E/DX2 analytically  !
 ! D85   D(34,19,29,26)       -144.9002         calculate D2E/DX2 analytically  !
 ! D86   D(34,19,29,32)        -27.5727         calculate D2E/DX2 analytically  !
 ! D87   D(34,19,29,33)         91.8619         calculate D2E/DX2 analytically  !
 ! D88   D(18,20,35,23)          2.6421         calculate D2E/DX2 analytically  !
 ! D89   D(18,20,35,36)       -157.9433         calculate D2E/DX2 analytically  !
 ! D90   D(18,20,35,37)        101.5051         calculate D2E/DX2 analytically  !
 ! D91   D(19,23,24,26)         22.2117         calculate D2E/DX2 analytically  !
 ! D92   D(19,23,24,27)        -96.0783         calculate D2E/DX2 analytically  !
 ! D93   D(19,23,24,28)        144.6231         calculate D2E/DX2 analytically  !
 ! D94   D(25,23,24,26)        140.2785         calculate D2E/DX2 analytically  !
 ! D95   D(25,23,24,27)         21.9885         calculate D2E/DX2 analytically  !
 ! D96   D(25,23,24,28)        -97.3101         calculate D2E/DX2 analytically  !
 ! D97   D(35,23,24,26)       -103.5079         calculate D2E/DX2 analytically  !
 ! D98   D(35,23,24,27)        138.2021         calculate D2E/DX2 analytically  !
 ! D99   D(35,23,24,28)         18.9034         calculate D2E/DX2 analytically  !
 ! D100  D(19,23,35,8)         163.5248         calculate D2E/DX2 analytically  !
 ! D101  D(19,23,35,20)         -5.1238         calculate D2E/DX2 analytically  !
 ! D102  D(19,23,35,36)         79.3816         calculate D2E/DX2 analytically  !
 ! D103  D(19,23,35,37)       -106.3036         calculate D2E/DX2 analytically  !
 ! D104  D(24,23,35,8)         -72.7599         calculate D2E/DX2 analytically  !
 ! D105  D(24,23,35,20)        118.5915         calculate D2E/DX2 analytically  !
 ! D106  D(24,23,35,36)       -156.9032         calculate D2E/DX2 analytically  !
 ! D107  D(24,23,35,37)         17.4117         calculate D2E/DX2 analytically  !
 ! D108  D(25,23,35,8)          46.1137         calculate D2E/DX2 analytically  !
 ! D109  D(25,23,35,20)       -122.5349         calculate D2E/DX2 analytically  !
 ! D110  D(25,23,35,36)        -38.0295         calculate D2E/DX2 analytically  !
 ! D111  D(25,23,35,37)        136.2854         calculate D2E/DX2 analytically  !
 ! D112  D(23,24,26,29)        -37.0166         calculate D2E/DX2 analytically  !
 ! D113  D(23,24,26,30)       -158.0995         calculate D2E/DX2 analytically  !
 ! D114  D(23,24,26,31)         81.5664         calculate D2E/DX2 analytically  !
 ! D115  D(27,24,26,29)         79.8508         calculate D2E/DX2 analytically  !
 ! D116  D(27,24,26,30)        -41.2322         calculate D2E/DX2 analytically  !
 ! D117  D(27,24,26,31)       -161.5663         calculate D2E/DX2 analytically  !
 ! D118  D(28,24,26,29)       -156.6475         calculate D2E/DX2 analytically  !
 ! D119  D(28,24,26,30)         82.2695         calculate D2E/DX2 analytically  !
 ! D120  D(28,24,26,31)        -38.0645         calculate D2E/DX2 analytically  !
 ! D121  D(24,26,29,19)         37.4711         calculate D2E/DX2 analytically  !
 ! D122  D(24,26,29,32)        -78.4787         calculate D2E/DX2 analytically  !
 ! D123  D(24,26,29,33)        159.5123         calculate D2E/DX2 analytically  !
 ! D124  D(30,26,29,19)        157.9452         calculate D2E/DX2 analytically  !
 ! D125  D(30,26,29,32)         41.9954         calculate D2E/DX2 analytically  !
 ! D126  D(30,26,29,33)        -80.0136         calculate D2E/DX2 analytically  !
 ! D127  D(31,26,29,19)        -81.2687         calculate D2E/DX2 analytically  !
 ! D128  D(31,26,29,32)        162.7815         calculate D2E/DX2 analytically  !
 ! D129  D(31,26,29,33)         40.7725         calculate D2E/DX2 analytically  !
 ! D130  D(8,35,37,39)         165.2384         calculate D2E/DX2 analytically  !
 ! D131  D(8,35,37,40)         -70.6852         calculate D2E/DX2 analytically  !
 ! D132  D(20,35,37,39)         -7.2672         calculate D2E/DX2 analytically  !
 ! D133  D(20,35,37,40)        116.8092         calculate D2E/DX2 analytically  !
 ! D134  D(23,35,37,39)         77.0241         calculate D2E/DX2 analytically  !
 ! D135  D(23,35,37,40)       -158.8995         calculate D2E/DX2 analytically  !
 ! D136  D(36,35,37,39)       -104.8871         calculate D2E/DX2 analytically  !
 ! D137  D(36,35,37,40)         19.1893         calculate D2E/DX2 analytically  !
 ! D138  D(35,37,38,41)       -141.8488         calculate D2E/DX2 analytically  !
 ! D139  D(35,37,38,42)        -26.3571         calculate D2E/DX2 analytically  !
 ! D140  D(39,37,38,41)        -13.6482         calculate D2E/DX2 analytically  !
 ! D141  D(39,37,38,42)        101.8434         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    258 maximum allowed number of steps=    258.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug 31 14:38:09 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.825154    1.641893   -0.478167
      2          6           0        3.228418    1.244833   -0.878714
      3          6           0        4.254426    1.333099    0.279205
      4          6           0        4.487598   -0.117351    0.697076
      5          6           0        4.377806   -0.879898   -0.606417
      6          7           0        3.231521   -0.192635   -1.299889
      7          8           0        1.593596    2.899076   -0.221004
      8          8           0        0.936677    0.829562   -0.380186
      9          1           0        5.459719   -0.256376    1.154703
     10          1           0        3.727612   -0.453631    1.396346
     11          1           0        5.165505    1.778236   -0.102424
     12          1           0        3.897167    1.949142    1.095517
     13          1           0        2.349532   -0.647843   -1.031638
     14          1           0        4.138814   -1.930016   -0.510343
     15          1           0        5.254553   -0.757933   -1.229247
     16          1           0        3.530910    1.851979   -1.723646
     17          1           0        2.346897    3.481740   -0.346774
     18          6           0       -3.383983   -0.865028   -0.648984
     19          6           0       -3.312539    0.632211   -0.776740
     20          8           0       -2.403875   -1.554239   -0.404183
     21          8           0       -4.564605   -1.370671   -0.841769
     22          1           0       -4.547360   -2.331499   -0.767363
     23          7           0       -1.932929    1.071225   -0.443385
     24          6           0       -2.017932    2.028085    0.709312
     25          1           0       -1.541673    1.555280   -1.238045
     26          6           0       -3.344248    1.701650    1.371471
     27          1           0       -2.019616    3.041492    0.321835
     28          1           0       -1.161597    1.897524    1.355939
     29          6           0       -4.248699    1.378860    0.188041
     30          1           0       -3.712346    2.532515    1.962292
     31          1           0       -3.249490    0.841562    2.030080
     32          1           0       -4.585381    2.290891   -0.293379
     33          1           0       -5.122049    0.793256    0.447180
     34          1           0       -3.547203    0.858146   -1.812821
     35         29           0       -0.687803   -0.504429   -0.167451
     36         17           0        0.696149   -2.249905   -0.624445
     37          8           0       -0.472934   -0.452182    1.987369
     38          8           0        1.819789   -1.804284    2.426871
     39          1           0       -1.191341   -0.789839    2.520402
     40          1           0        0.334258   -0.917987    2.277732
     41          1           0        1.945888   -2.396887    3.166460
     42          1           0        1.788479   -2.348363    1.636129
     43          1           0        3.295162   -0.282899   -2.307661
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512364   0.000000
     3  C    2.563265   1.549600   0.000000
     4  C    3.400698   2.433967   1.527348   0.000000
     5  C    3.590531   2.430992   2.386819   1.514142   0.000000
     6  N    2.453281   1.497903   2.422341   2.360353   1.505723
     7  O    1.303941   2.416970   3.127700   4.279831   4.709672
     8  O    1.207838   2.381818   3.419913   3.829645   3.849000
     9  H    4.413587   3.371516   2.178453   1.083407   2.158902
    10  H    3.394756   2.882685   2.172082   1.086113   2.148375
    11  H    3.364181   2.153938   1.083445   2.166104   2.817828
    12  H    2.619947   2.200196   1.083286   2.185808   3.336324
    13  H    2.413337   2.092379   3.044842   2.800214   2.085320
    14  H    4.255889   3.323279   3.359267   2.205735   1.081247
    15  H    4.252536   2.870395   2.765519   2.170089   1.082348
    16  H    2.122489   1.083530   2.191831   3.263956   3.070600
    17  H    1.916903   2.462477   2.940608   4.315748   4.818287
    18  C    5.783506   6.944648   8.002411   8.020766   7.761920
    19  C    5.244473   6.570375   7.672368   7.973463   7.839444
    20  O    5.301454   6.307353   7.289493   7.125294   6.818125
    21  O    7.073667   8.220306   9.292054   9.267213   8.958960
    22  H    7.515345   8.559514   9.591456   9.416873   9.043873
    23  N    3.801323   5.182582   6.234908   6.628464   6.607483
    24  C    4.040861   5.537102   6.325383   6.850180   7.147935
    25  H    3.452599   4.793669   5.995513   6.549389   6.431895
    26  C    5.490669   6.962180   7.685618   8.068543   8.378935
    27  H    4.169069   5.675488   6.502617   7.243130   7.560817
    28  H    3.514253   4.969096   5.550787   6.033840   6.499992
    29  C    6.115939   7.554019   8.503737   8.878099   8.952639
    30  H    6.116613   7.609444   8.230482   8.709859   9.148409
    31  H    5.716979   7.112454   7.721135   7.909421   8.251678
    32  H    6.445953   7.905208   8.909961   9.439257   9.512656
    33  H    7.059751   8.467126   9.393505   9.655929   9.703440
    34  H    5.590866   6.850629   8.091203   8.474031   8.202559
    35  Cu   3.319367   4.347712   5.291657   5.261370   5.098437
    36  Cl   4.054891   4.323220   5.129896   4.546349   3.928338
    37  O    3.968025   4.979387   5.334134   5.136521   5.517277
    38  O    4.507262   4.712562   4.514765   3.599325   4.074160
    39  H    4.899386   5.935331   6.259889   6.002258   6.387527
    40  H    4.046077   4.797614   4.942592   4.515498   4.966895
    41  H    5.441473   5.591998   5.251513   4.213601   4.738152
    42  H    4.515942   4.616158   4.634145   3.625531   3.726931
    43  H    3.035259   2.092919   3.197423   3.236936   2.103035
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.661348   0.000000
     8  O    2.675266   2.177101   0.000000
     9  H    3.315713   5.176519   4.898271   0.000000
    10  H    2.753890   4.290745   3.548516   1.759970   0.000000
    11  H    3.009742   3.745514   4.342824   2.409684   3.048783
    12  H    3.281503   2.818163   3.492228   2.703587   2.427461
    13  H    1.028143   3.716073   2.145524   3.821858   2.798558
    14  H    2.113068   5.466441   4.229172   2.705224   2.446275
    15  H    2.101716   5.271895   4.678151   2.444764   3.052521
    16  H    2.109419   2.665995   3.095201   4.055904   3.884441
    17  H    3.897694   0.960613   3.003978   5.090934   4.520175
    18  C    6.681368   6.255233   4.648870   9.046259   7.411303
    19  C    6.616553   5.433018   4.272241   9.026216   7.447488
    20  O    5.866340   5.987098   4.103946   8.121003   6.484472
    21  O    7.897925   7.519277   5.942911  10.281762   8.637765
    22  H    8.085129   8.085095   6.341678  10.399140   8.756894
    23  N    5.385396   3.978300   2.880457   7.679040   6.144227
    24  C    6.043612   3.829784   3.369448   7.831500   6.296206
    25  H    5.083543   3.559504   2.721178   7.617534   6.224235
    26  C    7.346102   5.324670   4.706927   9.021679   7.393041
    27  H    6.376834   3.656536   3.758342   8.216450   6.811834
    28  H    5.542713   3.328805   2.925308   6.965745   5.425304
    29  C    7.786991   6.050685   5.245258   9.892513   8.272821
    30  H    8.141594   5.749276   5.477286   9.620649   8.036811
    31  H    7.359467   5.723305   4.830478   8.821682   7.124542
    32  H    8.263469   6.209258   5.712805  10.463725   8.915908
    33  H    8.591063   7.069713   6.115064  10.657210   8.987332
    34  H    6.878833   5.755614   4.707275   9.548455   8.058688
    35  Cu   4.091544   4.097743   2.112753   6.292984   4.684435
    36  Cl   3.334171   5.242154   3.098489   5.461788   4.062015
    37  O    4.959477   4.514243   3.038945   5.994001   4.241921
    38  O    4.298737   5.402222   3.949253   4.154939   2.554610
    39  H    5.874775   5.373944   3.945166   6.810750   5.056939
    40  H    4.660434   4.732820   3.237494   5.288598   3.536569
    41  H    5.143914   6.296527   4.899712   4.579952   3.175545
    42  H    3.917874   5.569788   3.858795   4.252785   2.721717
    43  H    1.013806   4.168265   3.242712   4.083378   3.733072
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.752984   0.000000
    13  H    3.831319   3.696525   0.000000
    14  H    3.869318   4.205359   2.262133   0.000000
    15  H    2.776655   3.817758   2.913815   1.770727   0.000000
    16  H    2.303410   2.844515   2.850200   4.018101   3.166546
    17  H    3.302451   2.613885   4.185989   5.703054   5.216134
    18  C    8.965451   7.998624   5.750373   7.599072   8.658665
    19  C    8.581684   7.564358   5.810556   7.884075   8.690934
    20  O    8.275987   7.363824   4.879563   6.554331   7.743795
    21  O   10.253647   9.293859   6.954410   8.727669   9.845885
    22  H   10.567488   9.649054   7.104341   8.699245   9.938156
    23  N    7.141700   6.093355   4.651958   6.773330   7.458103
    24  C    7.233471   5.928219   5.409828   7.420219   8.025518
    25  H    6.806290   5.931410   4.476364   6.704086   7.179117
    26  C    8.636789   7.250896   6.611670   8.527980   9.314111
    27  H    7.307652   6.066311   5.876439   7.958308   8.351947
    28  H    6.494095   5.065726   4.950499   6.799076   7.409563
    29  C    9.427147   8.216074   7.009408   9.043604   9.843088
    30  H    9.145940   7.680906   7.471590   9.363163  10.070663
    31  H    8.731384   7.292109   6.552976   8.289899   9.246640
    32  H    9.766220   8.602293   7.567972   9.694055  10.343862
    33  H   10.349204   9.116067   7.751657   9.700342  10.624992
    34  H    8.926551   8.066433   6.135938   8.279200   8.967897
    35  Cu   6.282993   5.351360   3.161138   5.044413   6.041794
    36  Cl   6.039335   5.553088   2.337966   3.459377   4.834337
    37  O    6.413579   5.065525   4.137511   5.448924   6.576033
    38  O    5.515940   4.491794   3.685006   3.744451   5.124417
    39  H    7.340553   5.951910   5.017463   6.236663   7.457240
    40  H    6.022932   4.723598   3.884101   4.824128   6.044321
    41  H    6.203482   5.194638   4.565754   4.306480   5.740703
    42  H    5.608537   4.817403   3.213025   3.210363   4.770065
    43  H    3.550990   4.114127   1.629612   2.579747   2.286449
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.440038   0.000000
    18  C    7.506848   7.199216   0.000000
    19  C    7.015501   6.350898   1.504377   0.000000
    20  O    6.968858   6.923454   1.222927   2.396880   0.000000
    21  O    8.757885   8.459301   1.298734   2.362929   2.212224
    22  H    9.147372   9.027814   1.875632   3.210677   2.308801
    23  N    5.665879   4.912924   2.428354   1.485659   2.667656
    24  C    6.061348   4.720187   3.475797   2.415124   3.771189
    25  H    5.104404   4.430191   3.098224   2.049591   3.332841
    26  C    7.541230   6.205660   3.266750   2.399899   3.825972
    27  H    6.033844   4.439290   4.250281   2.946719   4.668565
    28  H    5.612980   4.209335   4.073133   3.282665   4.068901
    29  C    8.025005   6.943343   2.546248   1.537752   3.515277
    30  H    8.155613   6.553414   4.297660   3.357573   4.900394
    31  H    7.815704   6.628689   3.179296   2.815323   3.518602
    32  H    8.253029   7.034021   3.395532   2.145923   4.422247
    33  H    8.983712   7.977685   2.640522   2.190489   3.691073
    34  H    7.148100   6.616113   2.085782   1.086084   3.018453
    35  Cu   5.076607   5.013093   2.762479   2.924453   2.025598
    36  Cl   5.105836   5.971082   4.308824   4.939571   3.184747
    37  O    5.925501   5.373585   3.949051   4.108475   3.265361
    38  O    5.789904   5.992746   6.117379   6.522302   5.090847
    39  H    6.876831   6.243894   3.854652   4.170474   3.256953
    40  H    5.822570   5.504212   4.732207   5.003203   3.885210
    41  H    6.669205   6.860166   6.731399   7.237079   5.690341
    42  H    5.653939   6.183352   5.846057   6.381704   4.729623
    43  H    2.225838   4.349344   6.906596   6.844184   6.141544
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.963859   0.000000
    23  N    3.612102   4.303341   0.000000
    24  C    4.521387   5.252099   1.500506   0.000000
    25  H    4.225676   4.935863   1.009393   2.059749   0.000000
    26  C    3.978298   4.721057   2.383896   1.517936   3.174945
    27  H    5.224761   6.036959   2.115426   1.084959   2.206917
    28  H    5.204948   5.818629   2.124921   1.080964   2.643925
    29  C    2.953003   3.843014   2.419944   2.381079   3.064773
    30  H    4.880980   5.639760   3.330011   2.166898   3.988605
    31  H    3.856296   4.424756   2.811424   2.160787   3.755885
    32  H    3.702459   4.646783   2.923284   2.768799   3.270730
    33  H    2.579673   3.401393   3.322779   3.350979   4.029858
    34  H    2.635465   3.502447   2.127590   3.173103   2.199662
    35  Cu   4.029227   4.312106   2.027107   2.991920   2.473392
    36  Cl   5.338147   5.246091   4.239663   5.238926   4.456881
    37  O    5.058598   5.265105   3.218838   3.189384   3.946568
    38  O    7.185577   7.142946   5.530806   5.689039   6.001475
    39  H    4.797965   4.944591   3.577366   3.450217   4.443899
    40  H    5.825381   5.924594   4.062214   4.083146   4.690080
    41  H    7.713983   7.592201   6.332772   6.428827   6.868942
    42  H    6.888943   6.776423   5.465056   5.873760   5.881260
    43  H    8.068954   8.250723   5.713328   6.532361   5.283744
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.156748   0.000000
    28  H    2.191477   1.764718   0.000000
    29  C    1.524051   2.784072   3.341137   0.000000
    30  H    1.083929   2.411533   2.697628   2.183246   0.000000
    31  H    1.087426   3.044730   2.434917   2.163381   1.754467
    32  H    2.158551   2.743181   3.820639   1.084860   2.430766
    33  H    2.200016   3.833454   4.210752   1.082971   2.703303
    34  H    3.300364   3.414276   4.100300   2.183275   4.133069
    35  Cu   3.780445   3.819252   2.883501   4.043901   4.786094
    36  Cl   5.993603   6.022434   4.957248   6.187050   6.999827
    37  O    3.641808   4.167972   2.528652   4.565818   4.404865
    38  O    6.330302   6.530984   4.872262   7.209113   7.044727
    39  H    3.487487   4.494311   2.928955   4.414816   4.207730
    40  H    4.605998   5.004371   3.318793   5.535866   5.327332
    41  H    6.928602   7.307057   5.601465   7.842203   7.600305
    42  H    6.543511   6.729004   5.177742   7.241317   7.361279
    43  H    7.845777   6.797992   6.167569   8.117870   8.675496
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.046904   0.000000
    33  H    2.452424   1.754808   0.000000
    34  H    3.854451   2.332226   2.755350   0.000000
    35  Cu   3.633604   4.797998   4.660933   3.569317   0.000000
    36  Cl   5.672014   6.973019   6.652867   5.392426   2.273951
    37  O    3.063472   5.444124   5.053471   5.060586   2.166137
    38  O    5.731975   8.074430   7.671734   7.339491   3.835120
    39  H    2.671678   5.378454   4.717510   5.200266   2.749466
    40  H    4.000074   6.411736   6.004212   5.912107   2.682267
    41  H    6.226625   8.752327   8.217495   8.097069   4.651095
    42  H    5.975948   8.116143   7.683669   7.116633   3.575607
    43  H    7.931764   8.531394   8.921698   6.954481   4.526984
                   36         37         38         39         40
    36  Cl   0.000000
    37  O    3.379369   0.000000
    38  O    3.282023   2.697762   0.000000
    39  H    3.947718   0.956162   3.178797   0.000000
    40  H    3.213659   0.976137   1.736251   1.550085   0.000000
    41  H    3.994297   3.320065   0.956071   3.583602   2.361003
    42  H    2.512583   2.972013   0.960352   3.477106   2.138314
    43  H    3.668405   5.716160   5.187208   6.610287   5.495099
                   41         42         43
    41  H    0.000000
    42  H    1.539170   0.000000
    43  H    6.021253   4.699970   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.825154    1.641893   -0.478167
      2          6           0        3.228418    1.244833   -0.878714
      3          6           0        4.254426    1.333099    0.279205
      4          6           0        4.487598   -0.117351    0.697076
      5          6           0        4.377806   -0.879898   -0.606417
      6          7           0        3.231521   -0.192635   -1.299889
      7          8           0        1.593596    2.899076   -0.221004
      8          8           0        0.936677    0.829562   -0.380186
      9          1           0        5.459719   -0.256376    1.154703
     10          1           0        3.727612   -0.453631    1.396346
     11          1           0        5.165505    1.778236   -0.102424
     12          1           0        3.897167    1.949142    1.095517
     13          1           0        2.349532   -0.647843   -1.031638
     14          1           0        4.138814   -1.930016   -0.510343
     15          1           0        5.254553   -0.757933   -1.229247
     16          1           0        3.530910    1.851979   -1.723646
     17          1           0        2.346897    3.481740   -0.346774
     18          6           0       -3.383983   -0.865028   -0.648984
     19          6           0       -3.312539    0.632211   -0.776740
     20          8           0       -2.403875   -1.554239   -0.404183
     21          8           0       -4.564605   -1.370671   -0.841769
     22          1           0       -4.547360   -2.331499   -0.767363
     23          7           0       -1.932929    1.071225   -0.443385
     24          6           0       -2.017932    2.028085    0.709312
     25          1           0       -1.541673    1.555280   -1.238045
     26          6           0       -3.344248    1.701650    1.371471
     27          1           0       -2.019616    3.041492    0.321835
     28          1           0       -1.161597    1.897524    1.355939
     29          6           0       -4.248699    1.378860    0.188041
     30          1           0       -3.712346    2.532515    1.962292
     31          1           0       -3.249490    0.841562    2.030080
     32          1           0       -4.585381    2.290891   -0.293379
     33          1           0       -5.122049    0.793256    0.447180
     34          1           0       -3.547203    0.858146   -1.812821
     35         29           0       -0.687803   -0.504429   -0.167451
     36         17           0        0.696149   -2.249905   -0.624445
     37          8           0       -0.472934   -0.452182    1.987369
     38          8           0        1.819789   -1.804284    2.426871
     39          1           0       -1.191341   -0.789839    2.520402
     40          1           0        0.334258   -0.917987    2.277732
     41          1           0        1.945888   -2.396887    3.166460
     42          1           0        1.788479   -2.348363    1.636129
     43          1           0        3.295162   -0.282899   -2.307661
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4625939      0.1725460      0.1509142
 Leave Link  202 at Wed Aug 31 14:38:09 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2569.6079625754 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3054
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.75D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     227
 GePol: Fraction of low-weight points (<1% of avg)   =       7.43%
 GePol: Cavity surface area                          =    388.383 Ang**2
 GePol: Cavity volume                                =    427.974 Ang**3
 Leave Link  301 at Wed Aug 31 14:38:11 2022, MaxMem=  1073741824 cpu:         6.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.15D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.52D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   548   548   548   548   548 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Wed Aug 31 14:38:13 2022, MaxMem=  1073741824 cpu:        19.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug 31 14:38:14 2022, MaxMem=  1073741824 cpu:         3.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.16826249365    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Wed Aug 31 14:38:19 2022, MaxMem=  1073741824 cpu:        64.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    27980748.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for    762.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.75D-15 for   2601    565.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   3030.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.13D-11 for   2706   2663.
 E= -3053.88757861764    
 DIIS: error= 4.39D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3053.88757861764     IErMin= 1 ErrMin= 4.39D-02
 ErrMax= 4.39D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D+01 BMatP= 1.42D+01
 IDIUse=3 WtCom= 5.61D-01 WtEn= 4.39D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.152 Goal=   None    Shift=    0.000
 Gap=     0.396 Goal=   None    Shift=    0.000
 GapD=    0.396 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=2.30D-01 MaxDP=5.03D+01              OVMax= 8.61D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.70D-02    CP:  1.31D+00
 E= -3054.57731643749     Delta-E=       -0.689737819851 Rises=F Damp=T
 DIIS: error= 2.75D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3054.57731643749     IErMin= 2 ErrMin= 2.75D-02
 ErrMax= 2.75D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D+00 BMatP= 1.42D+01
 IDIUse=3 WtCom= 7.25D-01 WtEn= 2.75D-01
 Coeff-Com: -0.455D+00 0.146D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.330D+00 0.133D+01
 Gap=     0.558 Goal=   None    Shift=    0.000
 Gap=    -0.006 Goal=   None    Shift=    0.000
 RMSDP=9.33D-02 MaxDP=1.95D+01 DE=-6.90D-01 OVMax= 6.75D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.60D-02    CP:  6.77D-01  8.54D-01
 E= -3055.43077315485     Delta-E=       -0.853456717359 Rises=F Damp=F
 DIIS: error= 1.24D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.43077315485     IErMin= 3 ErrMin= 1.24D-02
 ErrMax= 1.24D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D+00 BMatP= 2.07D+00
 IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01
 Coeff-Com:  0.949D-01 0.203D+00 0.702D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.831D-01 0.178D+00 0.739D+00
 Gap=     0.381 Goal=   None    Shift=    0.000
 Gap=     0.263 Goal=   None    Shift=    0.000
 RMSDP=1.40D-02 MaxDP=2.61D+00 DE=-8.53D-01 OVMax= 1.19D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.75D-03    CP:  6.52D-01  5.33D-01  8.29D-01
 E= -3055.54646572611     Delta-E=       -0.115692571255 Rises=F Damp=F
 DIIS: error= 6.00D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.54646572611     IErMin= 4 ErrMin= 6.00D-03
 ErrMax= 6.00D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-01 BMatP= 1.04D+00
 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.00D-02
 Coeff-Com:  0.201D-01 0.931D-04 0.339D+00 0.641D+00
 Coeff-En:   0.000D+00 0.000D+00 0.121D+00 0.879D+00
 Coeff:      0.189D-01 0.876D-04 0.326D+00 0.655D+00
 Gap=     0.355 Goal=   None    Shift=    0.000
 Gap=     0.318 Goal=   None    Shift=    0.000
 RMSDP=4.09D-03 MaxDP=8.56D-01 DE=-1.16D-01 OVMax= 3.04D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.77D-03    CP:  6.30D-01  5.58D-01  8.75D-01  7.83D-01
 E= -3055.57406375506     Delta-E=       -0.027598028955 Rises=F Damp=F
 DIIS: error= 2.21D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57406375506     IErMin= 5 ErrMin= 2.21D-03
 ErrMax= 2.21D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-02 BMatP= 2.21D-01
 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02
 Coeff-Com: -0.309D-01 0.330D-01 0.471D-01 0.231D+00 0.720D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.302D-01 0.323D-01 0.461D-01 0.226D+00 0.726D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.86D-03 MaxDP=5.48D-01 DE=-2.76D-02 OVMax= 2.16D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.12D-04    CP:  6.39D-01  5.85D-01  8.99D-01  8.16D-01  1.04D+00
 E= -3055.57705765145     Delta-E=       -0.002993896383 Rises=F Damp=F
 DIIS: error= 6.15D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57705765145     IErMin= 6 ErrMin= 6.15D-04
 ErrMax= 6.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-03 BMatP= 1.22D-02
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.15D-03
 Coeff-Com: -0.276D-01 0.404D-01-0.169D-01 0.806D-02 0.220D+00 0.776D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.274D-01 0.401D-01-0.168D-01 0.801D-02 0.219D+00 0.777D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.18D-03 MaxDP=2.36D-01 DE=-2.99D-03 OVMax= 1.15D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.99D-04    CP:  6.39D-01  6.08D-01  9.26D-01  8.02D-01  1.08D+00
                    CP:  1.43D+00
 E= -3055.57769426970     Delta-E=       -0.000636618255 Rises=F Damp=F
 DIIS: error= 1.94D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57769426970     IErMin= 7 ErrMin= 1.94D-04
 ErrMax= 1.94D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-04 BMatP= 2.32D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03
 Coeff-Com: -0.422D-02 0.849D-02-0.195D-01-0.524D-01-0.127D+00 0.203D+00
 Coeff-Com:  0.992D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.421D-02 0.847D-02-0.195D-01-0.523D-01-0.127D+00 0.203D+00
 Coeff:      0.992D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.10D-03 MaxDP=2.66D-01 DE=-6.37D-04 OVMax= 1.18D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.63D-04    CP:  6.43D-01  6.26D-01  9.47D-01  8.00D-01  1.08D+00
                    CP:  1.84D+00  1.69D+00
 E= -3055.57791787901     Delta-E=       -0.000223609311 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57791787901     IErMin= 8 ErrMin= 1.27D-04
 ErrMax= 1.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-05 BMatP= 2.76D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
 Coeff-Com:  0.269D-02-0.339D-02-0.676D-02-0.224D-01-0.894D-01-0.313D-01
 Coeff-Com:  0.453D+00 0.698D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.269D-02-0.339D-02-0.675D-02-0.224D-01-0.893D-01-0.313D-01
 Coeff:      0.452D+00 0.698D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.20D-04 MaxDP=2.05D-02 DE=-2.24D-04 OVMax= 4.40D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.65D-05    CP:  6.42D-01  6.28D-01  9.48D-01  7.96D-01  1.06D+00
                    CP:  1.83D+00  1.83D+00  1.25D+00
 E= -3055.57796957612     Delta-E=       -0.000051697111 Rises=F Damp=F
 DIIS: error= 1.08D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57796957612     IErMin= 9 ErrMin= 1.08D-04
 ErrMax= 1.08D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-05 BMatP= 8.08D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03
 Coeff-Com:  0.835D-03-0.996D-03 0.103D-02 0.290D-02 0.391D-02-0.312D-01
 Coeff-Com: -0.655D-01 0.184D+00 0.905D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.834D-03-0.995D-03 0.103D-02 0.289D-02 0.390D-02-0.312D-01
 Coeff:     -0.654D-01 0.184D+00 0.905D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.33D-04 MaxDP=3.81D-02 DE=-5.17D-05 OVMax= 2.66D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.28D-05    CP:  6.42D-01  6.29D-01  9.50D-01  7.90D-01  1.04D+00
                    CP:  1.81D+00  1.96D+00  1.65D+00  1.33D+00
 E= -3055.57800278057     Delta-E=       -0.000033204449 Rises=F Damp=F
 DIIS: error= 1.03D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57800278057     IErMin=10 ErrMin= 1.03D-04
 ErrMax= 1.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 2.31D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
 Coeff-Com: -0.313D-03 0.292D-03 0.264D-02 0.673D-02 0.229D-01-0.870D-02
 Coeff-Com: -0.133D+00-0.135D+00 0.168D+00 0.108D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.312D-03 0.292D-03 0.264D-02 0.672D-02 0.229D-01-0.869D-02
 Coeff:     -0.132D+00-0.135D+00 0.168D+00 0.108D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.20D-04 MaxDP=3.12D-02 DE=-3.32D-05 OVMax= 3.17D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.32D-05    CP:  6.43D-01  6.31D-01  9.52D-01  7.85D-01  1.02D+00
                    CP:  1.79D+00  2.07D+00  1.93D+00  1.66D+00  1.90D+00
 E= -3055.57803832264     Delta-E=       -0.000035542068 Rises=F Damp=F
 DIIS: error= 9.04D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57803832264     IErMin=11 ErrMin= 9.04D-05
 ErrMax= 9.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 1.55D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.490D-03 0.613D-03 0.751D-04-0.674D-03-0.100D-03 0.136D-01
 Coeff-Com:  0.179D-01-0.154D+00-0.558D+00 0.140D+00 0.154D+01
 Coeff:     -0.490D-03 0.613D-03 0.751D-04-0.674D-03-0.100D-03 0.136D-01
 Coeff:      0.179D-01-0.154D+00-0.558D+00 0.140D+00 0.154D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.15D-04 MaxDP=4.86D-02 DE=-3.55D-05 OVMax= 5.26D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.87D-05    CP:  6.43D-01  6.34D-01  9.56D-01  7.80D-01  1.01D+00
                    CP:  1.81D+00  2.22D+00  2.27D+00  1.92D+00  3.00D+00
                    CP:  3.00D+00
 E= -3055.57809006045     Delta-E=       -0.000051737809 Rises=F Damp=F
 DIIS: error= 7.62D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57809006045     IErMin=12 ErrMin= 7.62D-05
 ErrMax= 7.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-06 BMatP= 1.19D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.445D-03-0.772D-03-0.311D-02-0.592D-02-0.174D-01 0.337D-01
 Coeff-Com:  0.119D+00 0.207D-01-0.224D+00-0.129D+01 0.392D+00 0.197D+01
 Coeff:      0.445D-03-0.772D-03-0.311D-02-0.592D-02-0.174D-01 0.337D-01
 Coeff:      0.119D+00 0.207D-01-0.224D+00-0.129D+01 0.392D+00 0.197D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.00D-04 MaxDP=5.98D-02 DE=-5.17D-05 OVMax= 1.02D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.74D-04    CP:  6.44D-01  6.38D-01  9.60D-01  7.77D-01  9.94D-01
                    CP:  1.84D+00  2.38D+00  2.58D+00  2.19D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -3055.57816054467     Delta-E=       -0.000070484224 Rises=F Damp=F
 DIIS: error= 4.50D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57816054467     IErMin=13 ErrMin= 4.50D-05
 ErrMax= 4.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-06 BMatP= 9.58D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.484D-03-0.801D-03-0.104D-02-0.360D-03 0.172D-02 0.168D-01
 Coeff-Com:  0.425D-02 0.565D-01 0.336D+00-0.482D+00-0.998D+00 0.556D+00
 Coeff-Com:  0.151D+01
 Coeff:      0.484D-03-0.801D-03-0.104D-02-0.360D-03 0.172D-02 0.168D-01
 Coeff:      0.425D-02 0.565D-01 0.336D+00-0.482D+00-0.998D+00 0.556D+00
 Coeff:      0.151D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.62D-04 MaxDP=5.43D-02 DE=-7.05D-05 OVMax= 1.03D-02

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.28D-05    CP:  6.44D-01  6.40D-01  9.64D-01  7.75D-01  9.90D-01
                    CP:  1.88D+00  2.47D+00  2.73D+00  2.32D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.17D+00
 E= -3055.57819562300     Delta-E=       -0.000035078329 Rises=F Damp=F
 DIIS: error= 1.41D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57819562300     IErMin=14 ErrMin= 1.41D-05
 ErrMax= 1.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 4.27D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.574D-04 0.177D-03 0.399D-03 0.760D-03 0.338D-02-0.193D-02
 Coeff-Com: -0.155D-01 0.149D-01 0.116D+00 0.134D+00-0.409D+00-0.285D+00
 Coeff-Com:  0.590D+00 0.851D+00
 Coeff:     -0.574D-04 0.177D-03 0.399D-03 0.760D-03 0.338D-02-0.193D-02
 Coeff:     -0.155D-01 0.149D-01 0.116D+00 0.134D+00-0.409D+00-0.285D+00
 Coeff:      0.590D+00 0.851D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.04D-05 MaxDP=1.94D-02 DE=-3.51D-05 OVMax= 3.01D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.18D-05    CP:  6.44D-01  6.41D-01  9.65D-01  7.75D-01  9.92D-01
                    CP:  1.91D+00  2.51D+00  2.75D+00  2.35D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.46D+00  1.23D+00
 E= -3055.57819920390     Delta-E=       -0.000003580893 Rises=F Damp=F
 DIIS: error= 7.01D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57819920390     IErMin=15 ErrMin= 7.01D-06
 ErrMax= 7.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-07 BMatP= 1.23D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.826D-04 0.131D-03 0.657D-03 0.862D-03 0.117D-02-0.759D-02
 Coeff-Com: -0.874D-02-0.297D-02-0.258D-01 0.161D+00 0.755D-01-0.228D+00
 Coeff-Com: -0.188D+00 0.296D+00 0.926D+00
 Coeff:     -0.826D-04 0.131D-03 0.657D-03 0.862D-03 0.117D-02-0.759D-02
 Coeff:     -0.874D-02-0.297D-02-0.258D-01 0.161D+00 0.755D-01-0.228D+00
 Coeff:     -0.188D+00 0.296D+00 0.926D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.64D-05 MaxDP=4.44D-03 DE=-3.58D-06 OVMax= 1.32D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.75D-06    CP:  6.44D-01  6.42D-01  9.65D-01  7.76D-01  9.94D-01
                    CP:  1.92D+00  2.51D+00  2.73D+00  2.40D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.55D+00  1.29D+00  1.97D+00
 E= -3055.57819986868     Delta-E=       -0.000000664781 Rises=F Damp=F
 DIIS: error= 3.90D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57819986868     IErMin=16 ErrMin= 3.90D-06
 ErrMax= 3.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-08 BMatP= 3.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.874D-05-0.103D-04 0.117D-03 0.146D-03-0.370D-03-0.189D-02
 Coeff-Com:  0.400D-03-0.473D-02-0.319D-01 0.119D-01 0.114D+00-0.728D-03
 Coeff-Com: -0.204D+00-0.109D+00 0.385D+00 0.840D+00
 Coeff:     -0.874D-05-0.103D-04 0.117D-03 0.146D-03-0.370D-03-0.189D-02
 Coeff:      0.400D-03-0.473D-02-0.319D-01 0.119D-01 0.114D+00-0.728D-03
 Coeff:     -0.204D+00-0.109D+00 0.385D+00 0.840D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=2.15D-03 DE=-6.65D-07 OVMax= 5.35D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.97D-06    CP:  6.44D-01  6.42D-01  9.66D-01  7.76D-01  9.95D-01
                    CP:  1.92D+00  2.51D+00  2.73D+00  2.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.58D+00  1.32D+00  2.42D+00
                    CP:  1.25D+00
 E= -3055.57820000158     Delta-E=       -0.000000132907 Rises=F Damp=F
 DIIS: error= 3.34D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57820000158     IErMin=17 ErrMin= 3.34D-06
 ErrMax= 3.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 9.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.784D-05-0.993D-05-0.635D-04-0.108D-03-0.315D-04 0.803D-03
 Coeff-Com:  0.150D-04-0.103D-02 0.248D-02-0.414D-02-0.556D-02 0.327D-02
 Coeff-Com:  0.132D-01-0.115D-01-0.685D-01 0.492D-01 0.102D+01
 Coeff:      0.784D-05-0.993D-05-0.635D-04-0.108D-03-0.315D-04 0.803D-03
 Coeff:      0.150D-04-0.103D-02 0.248D-02-0.414D-02-0.556D-02 0.327D-02
 Coeff:      0.132D-01-0.115D-01-0.685D-01 0.492D-01 0.102D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.28D-06 MaxDP=6.46D-04 DE=-1.33D-07 OVMax= 1.31D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.20D-06    CP:  6.44D-01  6.42D-01  9.66D-01  7.76D-01  9.95D-01
                    CP:  1.93D+00  2.51D+00  2.73D+00  2.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.59D+00  1.33D+00  2.49D+00
                    CP:  1.30D+00  1.33D+00
 E= -3055.57820004440     Delta-E=       -0.000000042819 Rises=F Damp=F
 DIIS: error= 3.08D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57820004440     IErMin=18 ErrMin= 3.08D-06
 ErrMax= 3.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 2.55D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.895D-07 0.562D-05-0.282D-04-0.196D-04 0.220D-03 0.674D-03
 Coeff-Com: -0.386D-03 0.451D-03 0.901D-02-0.143D-02-0.301D-01-0.197D-02
 Coeff-Com:  0.592D-01 0.300D-01-0.136D+00-0.279D+00 0.108D+00 0.124D+01
 Coeff:     -0.895D-07 0.562D-05-0.282D-04-0.196D-04 0.220D-03 0.674D-03
 Coeff:     -0.386D-03 0.451D-03 0.901D-02-0.143D-02-0.301D-01-0.197D-02
 Coeff:      0.592D-01 0.300D-01-0.136D+00-0.279D+00 0.108D+00 0.124D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.18D-06 MaxDP=5.22D-04 DE=-4.28D-08 OVMax= 1.58D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.00D-07    CP:  6.44D-01  6.42D-01  9.66D-01  7.76D-01  9.95D-01
                    CP:  1.93D+00  2.51D+00  2.73D+00  2.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.59D+00  1.33D+00  2.58D+00
                    CP:  1.38D+00  1.73D+00  1.56D+00
 E= -3055.57820008983     Delta-E=       -0.000000045428 Rises=F Damp=F
 DIIS: error= 2.67D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57820008983     IErMin=19 ErrMin= 2.67D-06
 ErrMax= 2.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 1.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-04 0.195D-04 0.506D-04 0.975D-04 0.228D-04-0.572D-03
 Coeff-Com:  0.323D-03 0.403D-03-0.268D-02-0.418D-03 0.694D-02 0.290D-02
 Coeff-Com: -0.788D-02 0.337D-02 0.325D-01-0.937D-01-0.850D+00 0.314D+00
 Coeff-Com:  0.160D+01
 Coeff:     -0.133D-04 0.195D-04 0.506D-04 0.975D-04 0.228D-04-0.572D-03
 Coeff:      0.323D-03 0.403D-03-0.268D-02-0.418D-03 0.694D-02 0.290D-02
 Coeff:     -0.788D-02 0.337D-02 0.325D-01-0.937D-01-0.850D+00 0.314D+00
 Coeff:      0.160D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.70D-06 MaxDP=5.64D-04 DE=-4.54D-08 OVMax= 2.55D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.28D-07    CP:  6.44D-01  6.42D-01  9.66D-01  7.76D-01  9.95D-01
                    CP:  1.92D+00  2.51D+00  2.73D+00  2.45D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.59D+00  1.33D+00  2.66D+00
                    CP:  1.44D+00  2.16D+00  2.40D+00  2.61D+00
 E= -3055.57820014767     Delta-E=       -0.000000057834 Rises=F Damp=F
 DIIS: error= 1.95D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57820014767     IErMin=20 ErrMin= 1.95D-06
 ErrMax= 1.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-09 BMatP= 1.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.659D-05-0.158D-04 0.250D-04 0.186D-04-0.219D-03-0.867D-03
 Coeff-Com: -0.260D-04 0.660D-03-0.263D-02-0.119D-03 0.135D-01 0.703D-03
 Coeff-Com: -0.373D-01-0.173D-01 0.125D+00 0.226D+00-0.201D+00-0.118D+01
 Coeff-Com:  0.182D+00 0.189D+01
 Coeff:      0.659D-05-0.158D-04 0.250D-04 0.186D-04-0.219D-03-0.867D-03
 Coeff:     -0.260D-04 0.660D-03-0.263D-02-0.119D-03 0.135D-01 0.703D-03
 Coeff:     -0.373D-01-0.173D-01 0.125D+00 0.226D+00-0.201D+00-0.118D+01
 Coeff:      0.182D+00 0.189D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.62D-06 MaxDP=4.67D-04 DE=-5.78D-08 OVMax= 3.57D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57820019568     Delta-E=       -0.000000048010 Rises=F Damp=F
 DIIS: error= 8.98D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57820019568     IErMin=20 ErrMin= 8.98D-07
 ErrMax= 8.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 6.66D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-05-0.269D-04-0.520D-04 0.524D-04 0.442D-03-0.118D-03
 Coeff-Com: -0.450D-03 0.823D-03 0.375D-03-0.457D-02-0.231D-02 0.810D-02
 Coeff-Com:  0.176D-02-0.145D-01 0.371D-01 0.340D+00-0.192D+00-0.636D+00
 Coeff-Com:  0.141D+00 0.132D+01
 Coeff:      0.147D-05-0.269D-04-0.520D-04 0.524D-04 0.442D-03-0.118D-03
 Coeff:     -0.450D-03 0.823D-03 0.375D-03-0.457D-02-0.231D-02 0.810D-02
 Coeff:      0.176D-02-0.145D-01 0.371D-01 0.340D+00-0.192D+00-0.636D+00
 Coeff:      0.141D+00 0.132D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.86D-06 MaxDP=2.72D-04 DE=-4.80D-08 OVMax= 1.61D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.81D-06    CP:  1.00D+00
 E= -3055.57820020495     Delta-E=       -0.000000009277 Rises=F Damp=F
 DIIS: error= 4.06D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57820020495     IErMin=20 ErrMin= 4.06D-07
 ErrMax= 4.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-10 BMatP= 1.75D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-04-0.978D-05 0.973D-04 0.429D-03-0.159D-04-0.317D-03
 Coeff-Com:  0.129D-02-0.136D-02-0.570D-02 0.153D-02 0.141D-01 0.236D-02
 Coeff-Com: -0.456D-01-0.552D-01 0.173D+00 0.292D+00-0.243D+00-0.509D+00
 Coeff-Com:  0.341D+00 0.103D+01
 Coeff:     -0.148D-04-0.978D-05 0.973D-04 0.429D-03-0.159D-04-0.317D-03
 Coeff:      0.129D-02-0.136D-02-0.570D-02 0.153D-02 0.141D-01 0.236D-02
 Coeff:     -0.456D-01-0.552D-01 0.173D+00 0.292D+00-0.243D+00-0.509D+00
 Coeff:      0.341D+00 0.103D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.06D-07 MaxDP=1.61D-04 DE=-9.28D-09 OVMax= 5.46D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.40D-07    CP:  1.00D+00  1.17D+00
 E= -3055.57820020634     Delta-E=       -0.000000001387 Rises=F Damp=F
 DIIS: error= 3.06D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57820020634     IErMin=20 ErrMin= 3.06D-07
 ErrMax= 3.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 5.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-05-0.276D-04-0.246D-04 0.150D-03 0.129D-03-0.910D-04
 Coeff-Com: -0.114D-02 0.455D-03 0.202D-02-0.338D-03-0.165D-02-0.359D-02
 Coeff-Com: -0.147D-01-0.482D-01 0.816D-01 0.109D+00-0.988D-01-0.261D+00
 Coeff-Com:  0.117D+00 0.112D+01
 Coeff:      0.173D-05-0.276D-04-0.246D-04 0.150D-03 0.129D-03-0.910D-04
 Coeff:     -0.114D-02 0.455D-03 0.202D-02-0.338D-03-0.165D-02-0.359D-02
 Coeff:     -0.147D-01-0.482D-01 0.816D-01 0.109D+00-0.988D-01-0.261D+00
 Coeff:      0.117D+00 0.112D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.89D-07 MaxDP=9.11D-05 DE=-1.39D-09 OVMax= 2.17D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.77D-07    CP:  1.00D+00  1.13D+00  1.48D+00
 E= -3055.57820020682     Delta-E=       -0.000000000485 Rises=F Damp=F
 DIIS: error= 2.55D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57820020682     IErMin=20 ErrMin= 2.55D-07
 ErrMax= 2.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 1.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-04-0.904D-04-0.887D-06 0.120D-03 0.802D-04-0.205D-03
 Coeff-Com:  0.571D-03-0.997D-04-0.255D-02 0.108D-03 0.118D-01 0.158D-01
 Coeff-Com: -0.460D-01-0.958D-01 0.658D-01 0.165D+00-0.886D-01-0.345D+00
 Coeff-Com: -0.321D-01 0.135D+01
 Coeff:     -0.230D-04-0.904D-04-0.887D-06 0.120D-03 0.802D-04-0.205D-03
 Coeff:      0.571D-03-0.997D-04-0.255D-02 0.108D-03 0.118D-01 0.158D-01
 Coeff:     -0.460D-01-0.958D-01 0.658D-01 0.165D+00-0.886D-01-0.345D+00
 Coeff:     -0.321D-01 0.135D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.76D-07 MaxDP=3.56D-05 DE=-4.85D-10 OVMax= 1.55D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  8.75D-08    CP:  1.00D+00  1.12D+00  1.69D+00  1.36D+00
 E= -3055.57820020710     Delta-E=       -0.000000000274 Rises=F Damp=F
 DIIS: error= 2.13D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57820020710     IErMin=20 ErrMin= 2.13D-07
 ErrMax= 2.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-11 BMatP= 1.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.439D-04-0.518D-04 0.171D-04-0.709D-04 0.421D-03 0.536D-03
 Coeff-Com: -0.832D-03-0.175D-02-0.146D-03 0.786D-02 0.167D-01 0.527D-02
 Coeff-Com: -0.832D-01-0.298D-01 0.119D+00 0.993D-01-0.188D+00-0.629D+00
 Coeff-Com:  0.440D+00 0.124D+01
 Coeff:     -0.439D-04-0.518D-04 0.171D-04-0.709D-04 0.421D-03 0.536D-03
 Coeff:     -0.832D-03-0.175D-02-0.146D-03 0.786D-02 0.167D-01 0.527D-02
 Coeff:     -0.832D-01-0.298D-01 0.119D+00 0.993D-01-0.188D+00-0.629D+00
 Coeff:      0.440D+00 0.124D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.61D-07 MaxDP=2.39D-05 DE=-2.74D-10 OVMax= 1.56D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  8.54D-08    CP:  1.00D+00  1.11D+00  1.85D+00  1.55D+00  1.66D+00
 E= -3055.57820020747     Delta-E=       -0.000000000367 Rises=F Damp=F
 DIIS: error= 1.63D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57820020747     IErMin=20 ErrMin= 1.63D-07
 ErrMax= 1.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-11 BMatP= 7.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.540D-04 0.619D-04-0.194D-03 0.822D-05 0.284D-03 0.241D-03
 Coeff-Com:  0.610D-04-0.107D-02-0.351D-02-0.447D-02 0.199D-01 0.377D-01
 Coeff-Com: -0.321D-01-0.667D-01 0.435D-01 0.178D+00-0.352D-01-0.882D+00
 Coeff-Com:  0.193D+00 0.155D+01
 Coeff:      0.540D-04 0.619D-04-0.194D-03 0.822D-05 0.284D-03 0.241D-03
 Coeff:      0.610D-04-0.107D-02-0.351D-02-0.447D-02 0.199D-01 0.377D-01
 Coeff:     -0.321D-01-0.667D-01 0.435D-01 0.178D+00-0.352D-01-0.882D+00
 Coeff:      0.193D+00 0.155D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.56D-07 MaxDP=2.88D-05 DE=-3.67D-10 OVMax= 1.78D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  7.83D-08    CP:  1.00D+00  1.13D+00  1.82D+00  1.73D+00  2.21D+00
                    CP:  2.17D+00
 E= -3055.57820020761     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 1.05D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57820020761     IErMin=20 ErrMin= 1.05D-07
 ErrMax= 1.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-11 BMatP= 4.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-04 0.657D-04 0.715D-04-0.281D-03-0.106D-03 0.800D-03
 Coeff-Com:  0.962D-03-0.300D-02-0.823D-02-0.538D-02 0.362D-01 0.204D-01
 Coeff-Com: -0.523D-01-0.669D-01 0.946D-01 0.445D+00-0.294D+00-0.892D+00
 Coeff-Com:  0.254D-01 0.170D+01
 Coeff:     -0.155D-04 0.657D-04 0.715D-04-0.281D-03-0.106D-03 0.800D-03
 Coeff:      0.962D-03-0.300D-02-0.823D-02-0.538D-02 0.362D-01 0.204D-01
 Coeff:     -0.523D-01-0.669D-01 0.946D-01 0.445D+00-0.294D+00-0.892D+00
 Coeff:      0.254D-01 0.170D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.10D-07 MaxDP=5.57D-05 DE=-1.46D-10 OVMax= 1.68D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.22D-08    CP:  1.00D+00  1.19D+00  1.68D+00  1.69D+00  2.66D+00
                    CP:  3.00D+00  2.16D+00
 E= -3055.57820020768     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 5.05D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57820020768     IErMin=20 ErrMin= 5.05D-08
 ErrMax= 5.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-12 BMatP= 2.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.612D-04-0.106D-03-0.154D-03-0.182D-03 0.108D-03 0.113D-02
 Coeff-Com:  0.158D-02 0.104D-02-0.142D-01-0.176D-01 0.254D-01 0.333D-01
 Coeff-Com: -0.438D-01-0.886D-01 0.131D+00 0.443D+00-0.355D+00-0.842D+00
 Coeff-Com:  0.443D+00 0.128D+01
 Coeff:      0.612D-04-0.106D-03-0.154D-03-0.182D-03 0.108D-03 0.113D-02
 Coeff:      0.158D-02 0.104D-02-0.142D-01-0.176D-01 0.254D-01 0.333D-01
 Coeff:     -0.438D-01-0.886D-01 0.131D+00 0.443D+00-0.355D+00-0.842D+00
 Coeff:      0.443D+00 0.128D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.25D-07 MaxDP=2.50D-05 DE=-7.37D-11 OVMax= 1.05D-05

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.73D-08    CP:  1.00D+00  1.21D+00  1.66D+00  1.64D+00  2.93D+00
                    CP:  3.00D+00  2.87D+00  2.07D+00
 E= -3055.57820020775     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 1.54D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57820020775     IErMin=20 ErrMin= 1.54D-08
 ErrMax= 1.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-12 BMatP= 7.88D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-03 0.986D-04 0.232D-03-0.343D-03-0.541D-03 0.117D-02
 Coeff-Com:  0.345D-02-0.998D-03-0.164D-01-0.352D-03 0.255D-01 0.999D-02
 Coeff-Com: -0.524D-01-0.128D+00 0.200D+00 0.229D+00-0.159D+00-0.469D+00
 Coeff-Com:  0.186D+00 0.117D+01
 Coeff:     -0.143D-03 0.986D-04 0.232D-03-0.343D-03-0.541D-03 0.117D-02
 Coeff:      0.345D-02-0.998D-03-0.164D-01-0.352D-03 0.255D-01 0.999D-02
 Coeff:     -0.524D-01-0.128D+00 0.200D+00 0.229D+00-0.159D+00-0.469D+00
 Coeff:      0.186D+00 0.117D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.63D-08 MaxDP=1.39D-05 DE=-6.82D-11 OVMax= 3.62D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.74D-08    CP:  1.00D+00  1.20D+00  1.73D+00  1.77D+00  2.98D+00
                    CP:  3.00D+00  3.00D+00  2.25D+00  1.30D+00
 E= -3055.57820020787     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 8.14D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57820020787     IErMin=20 ErrMin= 8.14D-09
 ErrMax= 8.14D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-13 BMatP= 1.66D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.319D-04 0.562D-04-0.574D-04-0.311D-03-0.951D-04 0.496D-03
 Coeff-Com:  0.289D-02-0.366D-03-0.591D-02-0.426D-03 0.139D-01 0.245D-02
 Coeff-Com: -0.694D-01-0.231D-01 0.141D+00 0.105D+00-0.228D+00-0.162D+00
 Coeff-Com:  0.356D+00 0.868D+00
 Coeff:      0.319D-04 0.562D-04-0.574D-04-0.311D-03-0.951D-04 0.496D-03
 Coeff:      0.289D-02-0.366D-03-0.591D-02-0.426D-03 0.139D-01 0.245D-02
 Coeff:     -0.694D-01-0.231D-01 0.141D+00 0.105D+00-0.228D+00-0.162D+00
 Coeff:      0.356D+00 0.868D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.21D-08 MaxDP=8.28D-06 DE=-1.16D-10 OVMax= 7.45D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  5.63D-09    CP:  1.00D+00  1.19D+00  1.76D+00  1.83D+00  3.00D+00
                    CP:  3.00D+00  2.99D+00  2.23D+00  1.37D+00  1.43D+00
 E= -3055.57820020787     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 2.44D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57820020787     IErMin=20 ErrMin= 2.44D-09
 ErrMax= 2.44D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-14 BMatP= 2.41D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.843D-05 0.505D-04-0.242D-04-0.302D-03-0.591D-03 0.105D-02
 Coeff-Com:  0.379D-02-0.176D-02-0.631D-02 0.295D-02 0.130D-01 0.427D-03
 Coeff-Com: -0.547D-01 0.129D-01 0.788D-01-0.848D-02-0.103D+00-0.529D-01
 Coeff-Com:  0.336D+00 0.779D+00
 Coeff:      0.843D-05 0.505D-04-0.242D-04-0.302D-03-0.591D-03 0.105D-02
 Coeff:      0.379D-02-0.176D-02-0.631D-02 0.295D-02 0.130D-01 0.427D-03
 Coeff:     -0.547D-01 0.129D-01 0.788D-01-0.848D-02-0.103D+00-0.529D-01
 Coeff:      0.336D+00 0.779D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.90D-09 MaxDP=1.52D-06 DE=-9.09D-13 OVMax= 1.18D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  2.04D-09    CP:  1.00D+00  1.19D+00  1.77D+00  1.84D+00  3.00D+00
                    CP:  3.00D+00  2.97D+00  2.22D+00  1.38D+00  1.53D+00
                    CP:  1.11D+00
 E= -3055.57820020783     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 8.41D-10 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57820020787     IErMin=20 ErrMin= 8.41D-10
 ErrMax= 8.41D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-15 BMatP= 5.21D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.267D-04 0.266D-04-0.143D-03-0.373D-03 0.975D-04 0.211D-02
 Coeff-Com:  0.571D-04-0.336D-02-0.913D-03 0.645D-02 0.123D-01-0.233D-01
 Coeff-Com: -0.171D-01 0.204D-01 0.314D-01-0.228D-01-0.699D-01 0.138D-01
 Coeff-Com:  0.311D+00 0.740D+00
 Coeff:      0.267D-04 0.266D-04-0.143D-03-0.373D-03 0.975D-04 0.211D-02
 Coeff:      0.571D-04-0.336D-02-0.913D-03 0.645D-02 0.123D-01-0.233D-01
 Coeff:     -0.171D-01 0.204D-01 0.314D-01-0.228D-01-0.699D-01 0.138D-01
 Coeff:      0.311D+00 0.740D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.72D-09 MaxDP=5.20D-07 DE= 3.55D-11 OVMax= 1.02D-07

 Error on total polarization charges =  0.01206
 SCF Done:  E(UBHandHLYP) =  -3055.57820021     A.U. after   32 cycles
            NFock= 32  Conv=0.27D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.044862405664D+03 PE=-1.233817013725D+04 EE= 3.668121568802D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
 Leave Link  502 at Wed Aug 31 14:50:35 2022, MaxMem=  1073741824 cpu:     11482.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.16094653D+03


 **** Warning!!: The largest beta MO coefficient is  0.15954809D+03

 Leave Link  801 at Wed Aug 31 14:50:37 2022, MaxMem=  1073741824 cpu:         3.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Wed Aug 31 14:50:40 2022, MaxMem=  1073741824 cpu:        24.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug 31 14:50:49 2022, MaxMem=  1073741824 cpu:         3.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     232
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug 31 15:04:15 2022, MaxMem=  1073741824 cpu:     12742.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.52D+02 2.48D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.02D+01 5.25D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.92D-01 1.05D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.71D-03 5.46D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 3.42D-05 4.55D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 2.77D-07 3.32D-05.
    103 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 2.21D-09 2.68D-06.
     35 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 1.93D-11 2.72D-07.
      3 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 1.70D-13 2.39D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 6.02D-15 4.07D-09.
      1 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 4.76D-16 1.60D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.02D-14
 Solved reduced A of dimension   919 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.45 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug 31 16:11:58 2022, MaxMem=  1073741824 cpu:     64371.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.43846-102.76744 -39.83897 -34.90808 -34.89387
 Alpha  occ. eigenvalues --  -34.86630 -19.80865 -19.80296 -19.76592 -19.76451
 Alpha  occ. eigenvalues --  -19.73919 -19.73398 -14.95547 -14.88641 -10.81308
 Alpha  occ. eigenvalues --  -10.79797 -10.70725 -10.68027 -10.66847 -10.64203
 Alpha  occ. eigenvalues --  -10.63480 -10.61888 -10.61816 -10.60820  -9.84546
 Alpha  occ. eigenvalues --   -7.49580  -7.49306  -7.49300  -4.82244  -3.28170
 Alpha  occ. eigenvalues --   -3.25420  -3.19884  -1.32778  -1.32478  -1.23802
 Alpha  occ. eigenvalues --   -1.22813  -1.19012  -1.17388  -1.16877  -1.10885
 Alpha  occ. eigenvalues --   -0.95441  -0.92637  -0.92124  -0.90281  -0.88911
 Alpha  occ. eigenvalues --   -0.80378  -0.79741  -0.76961  -0.74163  -0.72701
 Alpha  occ. eigenvalues --   -0.71250  -0.70784  -0.68822  -0.68763  -0.65959
 Alpha  occ. eigenvalues --   -0.65768  -0.65140  -0.64175  -0.63730  -0.61757
 Alpha  occ. eigenvalues --   -0.61194  -0.59233  -0.58892  -0.58402  -0.57863
 Alpha  occ. eigenvalues --   -0.57573  -0.56613  -0.56195  -0.55452  -0.54939
 Alpha  occ. eigenvalues --   -0.53703  -0.52268  -0.51696  -0.51111  -0.50783
 Alpha  occ. eigenvalues --   -0.49968  -0.48965  -0.48610  -0.47808  -0.46661
 Alpha  occ. eigenvalues --   -0.45640  -0.45568  -0.45348  -0.45021  -0.44655
 Alpha  occ. eigenvalues --   -0.43939  -0.43435  -0.42964  -0.42368  -0.41467
 Alpha  occ. eigenvalues --   -0.41124  -0.39409  -0.37812  -0.36396  -0.36156
 Alpha virt. eigenvalues --   -0.01136  -0.00588  -0.00114   0.00997   0.01404
 Alpha virt. eigenvalues --    0.01582   0.02401   0.02636   0.02981   0.03800
 Alpha virt. eigenvalues --    0.04028   0.04522   0.04667   0.04760   0.05077
 Alpha virt. eigenvalues --    0.05542   0.05795   0.06791   0.06919   0.07320
 Alpha virt. eigenvalues --    0.07520   0.08184   0.08611   0.09252   0.09508
 Alpha virt. eigenvalues --    0.09657   0.10334   0.10574   0.10750   0.10983
 Alpha virt. eigenvalues --    0.11252   0.11535   0.11971   0.12104   0.12642
 Alpha virt. eigenvalues --    0.12832   0.12965   0.13319   0.13457   0.13763
 Alpha virt. eigenvalues --    0.13924   0.14397   0.14662   0.14800   0.15121
 Alpha virt. eigenvalues --    0.15381   0.15513   0.15920   0.16025   0.16282
 Alpha virt. eigenvalues --    0.16454   0.16795   0.16954   0.17041   0.17450
 Alpha virt. eigenvalues --    0.17512   0.18000   0.18316   0.18624   0.18793
 Alpha virt. eigenvalues --    0.19203   0.19385   0.19541   0.19811   0.20294
 Alpha virt. eigenvalues --    0.20679   0.20907   0.21356   0.21659   0.21802
 Alpha virt. eigenvalues --    0.22006   0.22225   0.22446   0.22950   0.23641
 Alpha virt. eigenvalues --    0.23942   0.24320   0.24650   0.24865   0.25373
 Alpha virt. eigenvalues --    0.25553   0.25747   0.26026   0.26356   0.26932
 Alpha virt. eigenvalues --    0.27001   0.27710   0.27813   0.28156   0.28506
 Alpha virt. eigenvalues --    0.29209   0.29567   0.29802   0.30242   0.30683
 Alpha virt. eigenvalues --    0.31059   0.31240   0.31681   0.32140   0.32380
 Alpha virt. eigenvalues --    0.32490   0.32679   0.33176   0.33453   0.33800
 Alpha virt. eigenvalues --    0.34259   0.34693   0.35292   0.35694   0.35967
 Alpha virt. eigenvalues --    0.36466   0.36640   0.37136   0.37413   0.37930
 Alpha virt. eigenvalues --    0.38199   0.38753   0.39552   0.39878   0.40212
 Alpha virt. eigenvalues --    0.40567   0.41038   0.41682   0.41911   0.42251
 Alpha virt. eigenvalues --    0.42549   0.42787   0.43168   0.43570   0.44430
 Alpha virt. eigenvalues --    0.44710   0.45261   0.46108   0.46260   0.46490
 Alpha virt. eigenvalues --    0.47889   0.47961   0.48516   0.48978   0.49480
 Alpha virt. eigenvalues --    0.49765   0.50351   0.50781   0.52493   0.53799
 Alpha virt. eigenvalues --    0.55072   0.55874   0.56235   0.56923   0.58271
 Alpha virt. eigenvalues --    0.60534   0.62177   0.64237   0.67476   0.69301
 Alpha virt. eigenvalues --    0.73909   0.74775   0.75390   0.75657   0.76284
 Alpha virt. eigenvalues --    0.76649   0.77104   0.78299   0.79088   0.79994
 Alpha virt. eigenvalues --    0.80337   0.81386   0.81568   0.82668   0.83570
 Alpha virt. eigenvalues --    0.83876   0.85509   0.86054   0.86465   0.87178
 Alpha virt. eigenvalues --    0.88098   0.88937   0.89093   0.90807   0.91764
 Alpha virt. eigenvalues --    0.92050   0.92759   0.93013   0.94535   0.95822
 Alpha virt. eigenvalues --    0.96381   0.98563   1.00074   1.00965   1.02456
 Alpha virt. eigenvalues --    1.02623   1.03104   1.03283   1.04688   1.05548
 Alpha virt. eigenvalues --    1.07216   1.07990   1.08189   1.09930   1.10753
 Alpha virt. eigenvalues --    1.11100   1.11801   1.12882   1.13543   1.14872
 Alpha virt. eigenvalues --    1.15179   1.15765   1.17187   1.17920   1.19079
 Alpha virt. eigenvalues --    1.19283   1.19694   1.20850   1.20941   1.22223
 Alpha virt. eigenvalues --    1.22510   1.23239   1.23473   1.24818   1.25041
 Alpha virt. eigenvalues --    1.26715   1.27411   1.27800   1.28527   1.29518
 Alpha virt. eigenvalues --    1.30795   1.31362   1.32345   1.32724   1.33611
 Alpha virt. eigenvalues --    1.34525   1.36301   1.37239   1.38420   1.38796
 Alpha virt. eigenvalues --    1.41082   1.41190   1.42247   1.42917   1.43043
 Alpha virt. eigenvalues --    1.43921   1.45966   1.46243   1.46986   1.47586
 Alpha virt. eigenvalues --    1.48927   1.50854   1.51647   1.52526   1.56029
 Alpha virt. eigenvalues --    1.56210   1.58302   1.59889   1.61950   1.62473
 Alpha virt. eigenvalues --    1.63451   1.64077   1.64478   1.65899   1.66374
 Alpha virt. eigenvalues --    1.66951   1.68664   1.69308   1.69503   1.71558
 Alpha virt. eigenvalues --    1.71795   1.73578   1.74520   1.75521   1.77133
 Alpha virt. eigenvalues --    1.78181   1.79167   1.80070   1.80378   1.82261
 Alpha virt. eigenvalues --    1.84277   1.84516   1.84793   1.87164   1.88380
 Alpha virt. eigenvalues --    1.88976   1.89510   1.90006   1.91080   1.91425
 Alpha virt. eigenvalues --    1.92637   1.93085   1.94760   1.94994   1.95939
 Alpha virt. eigenvalues --    1.96573   1.98550   2.00296   2.01083   2.02903
 Alpha virt. eigenvalues --    2.03846   2.04747   2.07121   2.07567   2.09294
 Alpha virt. eigenvalues --    2.10406   2.12290   2.13864   2.14781   2.15401
 Alpha virt. eigenvalues --    2.16141   2.18082   2.19096   2.19468   2.21774
 Alpha virt. eigenvalues --    2.23172   2.24225   2.24955   2.25277   2.26630
 Alpha virt. eigenvalues --    2.29569   2.31768   2.32210   2.33037   2.33700
 Alpha virt. eigenvalues --    2.35785   2.37477   2.37844   2.38340   2.39047
 Alpha virt. eigenvalues --    2.39970   2.40653   2.41988   2.43017   2.44297
 Alpha virt. eigenvalues --    2.46031   2.46826   2.47815   2.48939   2.49383
 Alpha virt. eigenvalues --    2.49882   2.50173   2.50538   2.51401   2.52444
 Alpha virt. eigenvalues --    2.53653   2.54294   2.54624   2.56062   2.57076
 Alpha virt. eigenvalues --    2.57944   2.58187   2.58705   2.59575   2.61185
 Alpha virt. eigenvalues --    2.61438   2.62255   2.62437   2.63387   2.63596
 Alpha virt. eigenvalues --    2.66044   2.67076   2.67656   2.68487   2.69214
 Alpha virt. eigenvalues --    2.70292   2.70870   2.71977   2.72472   2.73013
 Alpha virt. eigenvalues --    2.73568   2.74413   2.74856   2.75748   2.76503
 Alpha virt. eigenvalues --    2.76995   2.78517   2.79609   2.80371   2.81198
 Alpha virt. eigenvalues --    2.83071   2.83537   2.83614   2.84445   2.85709
 Alpha virt. eigenvalues --    2.86747   2.87994   2.89481   2.90136   2.90856
 Alpha virt. eigenvalues --    2.92467   2.93333   2.94134   2.95791   2.96146
 Alpha virt. eigenvalues --    2.99063   3.00694   3.01599   3.02429   3.03238
 Alpha virt. eigenvalues --    3.05703   3.06791   3.08194   3.09935   3.11237
 Alpha virt. eigenvalues --    3.14537   3.14672   3.16409   3.18207   3.19448
 Alpha virt. eigenvalues --    3.19923   3.22203   3.22704   3.36856   3.38384
 Alpha virt. eigenvalues --    3.43309   3.45604   3.46255   3.46758   3.48893
 Alpha virt. eigenvalues --    3.49265   3.49632   3.54153   3.55585   3.57081
 Alpha virt. eigenvalues --    3.61298   3.63957   3.64760   3.65708   3.66680
 Alpha virt. eigenvalues --    3.67664   3.68243   3.69569   3.71129   3.72171
 Alpha virt. eigenvalues --    3.73736   3.75873   3.84558   4.05769   4.13268
 Alpha virt. eigenvalues --    4.24422   4.46250   4.53645   4.55828   4.56692
 Alpha virt. eigenvalues --    4.60021   4.63443   4.65123   4.66093   4.69329
 Alpha virt. eigenvalues --    4.71457   4.80895   4.84724   4.89418   4.91761
 Alpha virt. eigenvalues --    4.93035   4.99067   5.00551   5.05119   5.11541
 Alpha virt. eigenvalues --   41.40024
  Beta  occ. eigenvalues -- -325.43800-102.76695 -39.80991 -34.86881 -34.86386
  Beta  occ. eigenvalues --  -34.85780 -19.80868 -19.80290 -19.76407 -19.76351
  Beta  occ. eigenvalues --  -19.73912 -19.73399 -14.95547 -14.88419 -10.81294
  Beta  occ. eigenvalues --  -10.79800 -10.70724 -10.68034 -10.66847 -10.64212
  Beta  occ. eigenvalues --  -10.63480 -10.61888 -10.61816 -10.60819  -9.84498
  Beta  occ. eigenvalues --   -7.49420  -7.49277  -7.49268  -4.75606  -3.17656
  Beta  occ. eigenvalues --   -3.17033  -3.16344  -1.32734  -1.32358  -1.23705
  Beta  occ. eigenvalues --   -1.22544  -1.19000  -1.17382  -1.16872  -1.10547
  Beta  occ. eigenvalues --   -0.95439  -0.92513  -0.92107  -0.90255  -0.88496
  Beta  occ. eigenvalues --   -0.80273  -0.79691  -0.76927  -0.74143  -0.72526
  Beta  occ. eigenvalues --   -0.71006  -0.70774  -0.68764  -0.66762  -0.65753
  Beta  occ. eigenvalues --   -0.65512  -0.64834  -0.63722  -0.63103  -0.61228
  Beta  occ. eigenvalues --   -0.58738  -0.58317  -0.58223  -0.57798  -0.56508
  Beta  occ. eigenvalues --   -0.55646  -0.55118  -0.54160  -0.53655  -0.52413
  Beta  occ. eigenvalues --   -0.52014  -0.51597  -0.50843  -0.50413  -0.49812
  Beta  occ. eigenvalues --   -0.48630  -0.48345  -0.47455  -0.46645  -0.45550
  Beta  occ. eigenvalues --   -0.45495  -0.45287  -0.44911  -0.44559  -0.44244
  Beta  occ. eigenvalues --   -0.43728  -0.43239  -0.42311  -0.41577  -0.41110
  Beta  occ. eigenvalues --   -0.40372  -0.38384  -0.36264  -0.36061
  Beta virt. eigenvalues --   -0.05752  -0.01100  -0.00554  -0.00092   0.01009
  Beta virt. eigenvalues --    0.01416   0.01588   0.02417   0.02641   0.02990
  Beta virt. eigenvalues --    0.03833   0.04032   0.04526   0.04709   0.04768
  Beta virt. eigenvalues --    0.05082   0.05561   0.05820   0.06796   0.06923
  Beta virt. eigenvalues --    0.07369   0.07533   0.08193   0.08627   0.09283
  Beta virt. eigenvalues --    0.09513   0.09704   0.10363   0.10584   0.10753
  Beta virt. eigenvalues --    0.11036   0.11273   0.11545   0.11999   0.12122
  Beta virt. eigenvalues --    0.12680   0.12890   0.12974   0.13355   0.13497
  Beta virt. eigenvalues --    0.13806   0.13932   0.14417   0.14679   0.14810
  Beta virt. eigenvalues --    0.15145   0.15401   0.15532   0.15960   0.16038
  Beta virt. eigenvalues --    0.16303   0.16464   0.16849   0.16975   0.17056
  Beta virt. eigenvalues --    0.17455   0.17519   0.18023   0.18321   0.18650
  Beta virt. eigenvalues --    0.18845   0.19238   0.19393   0.19560   0.19849
  Beta virt. eigenvalues --    0.20306   0.20711   0.20923   0.21372   0.21677
  Beta virt. eigenvalues --    0.21818   0.22061   0.22263   0.22456   0.22982
  Beta virt. eigenvalues --    0.23679   0.23981   0.24340   0.24674   0.24875
  Beta virt. eigenvalues --    0.25396   0.25582   0.25764   0.26077   0.26374
  Beta virt. eigenvalues --    0.26965   0.27046   0.27731   0.27864   0.28187
  Beta virt. eigenvalues --    0.28541   0.29243   0.29596   0.29830   0.30265
  Beta virt. eigenvalues --    0.30697   0.31076   0.31264   0.31742   0.32155
  Beta virt. eigenvalues --    0.32405   0.32508   0.32698   0.33230   0.33486
  Beta virt. eigenvalues --    0.33824   0.34302   0.34742   0.35338   0.35713
  Beta virt. eigenvalues --    0.35999   0.36516   0.36686   0.37182   0.37459
  Beta virt. eigenvalues --    0.37954   0.38240   0.38771   0.39595   0.39899
  Beta virt. eigenvalues --    0.40263   0.40643   0.41077   0.41729   0.41969
  Beta virt. eigenvalues --    0.42320   0.42568   0.42856   0.43190   0.43616
  Beta virt. eigenvalues --    0.44445   0.44758   0.45325   0.46176   0.46281
  Beta virt. eigenvalues --    0.46537   0.47966   0.48114   0.48573   0.49069
  Beta virt. eigenvalues --    0.49538   0.49811   0.50398   0.50811   0.52535
  Beta virt. eigenvalues --    0.53874   0.55200   0.55958   0.56319   0.57018
  Beta virt. eigenvalues --    0.58452   0.60645   0.62285   0.64409   0.67788
  Beta virt. eigenvalues --    0.69773   0.73976   0.74829   0.75480   0.75674
  Beta virt. eigenvalues --    0.76366   0.76665   0.77134   0.78351   0.79165
  Beta virt. eigenvalues --    0.80035   0.80349   0.81432   0.81603   0.82702
  Beta virt. eigenvalues --    0.83596   0.83953   0.85553   0.86130   0.86498
  Beta virt. eigenvalues --    0.87201   0.88147   0.88959   0.89138   0.90909
  Beta virt. eigenvalues --    0.91859   0.92102   0.92841   0.93137   0.94588
  Beta virt. eigenvalues --    0.95870   0.96427   0.98691   1.00122   1.01283
  Beta virt. eigenvalues --    1.02567   1.02671   1.03282   1.03409   1.04866
  Beta virt. eigenvalues --    1.05614   1.07294   1.08048   1.08559   1.10001
  Beta virt. eigenvalues --    1.10828   1.11142   1.11944   1.12903   1.13577
  Beta virt. eigenvalues --    1.14903   1.15233   1.15874   1.17237   1.17947
  Beta virt. eigenvalues --    1.19094   1.19345   1.19701   1.20885   1.21032
  Beta virt. eigenvalues --    1.22285   1.22576   1.23280   1.23503   1.24853
  Beta virt. eigenvalues --    1.25146   1.26755   1.27448   1.27928   1.28626
  Beta virt. eigenvalues --    1.29581   1.30835   1.31397   1.32397   1.32883
  Beta virt. eigenvalues --    1.33664   1.34612   1.36334   1.37268   1.38469
  Beta virt. eigenvalues --    1.38893   1.41144   1.41381   1.42279   1.42967
  Beta virt. eigenvalues --    1.43162   1.43952   1.46034   1.46284   1.47045
  Beta virt. eigenvalues --    1.47632   1.49042   1.50919   1.51714   1.52621
  Beta virt. eigenvalues --    1.56091   1.56371   1.58360   1.59914   1.62038
  Beta virt. eigenvalues --    1.62524   1.63489   1.64123   1.64503   1.65929
  Beta virt. eigenvalues --    1.66442   1.66974   1.68683   1.69373   1.69635
  Beta virt. eigenvalues --    1.71596   1.71852   1.73623   1.74568   1.75800
  Beta virt. eigenvalues --    1.77173   1.78306   1.79326   1.80125   1.80477
  Beta virt. eigenvalues --    1.82338   1.84381   1.84594   1.84989   1.87361
  Beta virt. eigenvalues --    1.88476   1.89077   1.89588   1.90075   1.91098
  Beta virt. eigenvalues --    1.91533   1.92705   1.93149   1.94849   1.95048
  Beta virt. eigenvalues --    1.96018   1.96670   1.98674   2.00382   2.01174
  Beta virt. eigenvalues --    2.02999   2.03908   2.04873   2.07209   2.07701
  Beta virt. eigenvalues --    2.09367   2.10481   2.12331   2.13897   2.14812
  Beta virt. eigenvalues --    2.15454   2.16239   2.18097   2.19167   2.19538
  Beta virt. eigenvalues --    2.22031   2.23208   2.24292   2.25069   2.25347
  Beta virt. eigenvalues --    2.26842   2.29844   2.31858   2.32288   2.33049
  Beta virt. eigenvalues --    2.33844   2.35823   2.37648   2.38235   2.38490
  Beta virt. eigenvalues --    2.39145   2.40034   2.40717   2.42158   2.43079
  Beta virt. eigenvalues --    2.44431   2.46297   2.47101   2.48053   2.49055
  Beta virt. eigenvalues --    2.49968   2.50332   2.50376   2.50845   2.51902
  Beta virt. eigenvalues --    2.52692   2.53779   2.54639   2.55160   2.56136
  Beta virt. eigenvalues --    2.57435   2.57986   2.58250   2.58849   2.59750
  Beta virt. eigenvalues --    2.61264   2.61736   2.62538   2.62562   2.63474
  Beta virt. eigenvalues --    2.63962   2.66427   2.67215   2.68142   2.68651
  Beta virt. eigenvalues --    2.70163   2.70384   2.71493   2.72460   2.72783
  Beta virt. eigenvalues --    2.73265   2.73660   2.74515   2.75057   2.75974
  Beta virt. eigenvalues --    2.76978   2.77464   2.78732   2.79889   2.80718
  Beta virt. eigenvalues --    2.81498   2.83240   2.83729   2.84231   2.84748
  Beta virt. eigenvalues --    2.85799   2.87049   2.88051   2.89550   2.90245
  Beta virt. eigenvalues --    2.90941   2.92651   2.93846   2.94176   2.95817
  Beta virt. eigenvalues --    2.96211   2.99087   3.00754   3.01710   3.02677
  Beta virt. eigenvalues --    3.03955   3.05792   3.07796   3.09130   3.09942
  Beta virt. eigenvalues --    3.11525   3.14599   3.14796   3.16506   3.18275
  Beta virt. eigenvalues --    3.19652   3.20016   3.22288   3.22813   3.37098
  Beta virt. eigenvalues --    3.38648   3.43314   3.45618   3.46260   3.46761
  Beta virt. eigenvalues --    3.48911   3.49267   3.49677   3.54154   3.55606
  Beta virt. eigenvalues --    3.57084   3.61354   3.63963   3.64769   3.65710
  Beta virt. eigenvalues --    3.66683   3.67678   3.68248   3.69570   3.71142
  Beta virt. eigenvalues --    3.72178   3.73823   3.75878   3.84569   4.06394
  Beta virt. eigenvalues --    4.15193   4.25859   4.46270   4.53655   4.55887
  Beta virt. eigenvalues --    4.56778   4.60066   4.63462   4.65171   4.66162
  Beta virt. eigenvalues --    4.69377   4.71511   4.80904   4.84770   4.89441
  Beta virt. eigenvalues --    4.91775   4.93063   4.99085   5.00650   5.05186
  Beta virt. eigenvalues --    5.11618  41.41943
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    8.739761  -2.240721  -0.552912   0.453310  -0.187787   0.354936
     2  C   -2.240721   8.420923  -0.103369  -0.368426  -0.081454  -0.382882
     3  C   -0.552912  -0.103369   6.115126  -0.092900   0.171069  -0.079903
     4  C    0.453310  -0.368426  -0.092900   5.611698   0.125555  -0.037731
     5  C   -0.187787  -0.081454   0.171069   0.125555   5.541480   0.020476
     6  N    0.354936  -0.382882  -0.079903  -0.037731   0.020476   7.230928
     7  O    0.290735  -0.036365   0.005437  -0.012587  -0.001266   0.010732
     8  O   -0.006711  -0.050635   0.096965  -0.019239   0.029798  -0.015271
     9  H    0.021202  -0.017596  -0.017941   0.374943  -0.011781   0.013855
    10  H    0.006873   0.016370  -0.126619   0.462009  -0.104658   0.032966
    11  H   -0.003566  -0.022174   0.371483  -0.014794  -0.023944   0.009437
    12  H   -0.088073  -0.054140   0.431646  -0.015752   0.004832   0.011001
    13  H   -0.097926   0.073078  -0.099893   0.028961  -0.149896   0.193505
    14  H    0.004637   0.039899   0.021456  -0.041854   0.398800  -0.041834
    15  H   -0.019323   0.034300  -0.034265  -0.003391   0.336985  -0.017544
    16  H   -0.142063   0.449690  -0.020963  -0.000990   0.001226  -0.042170
    17  H    0.054919  -0.018351  -0.015878   0.000697  -0.003265  -0.001633
    18  C   -0.043191  -0.001276  -0.000152   0.000384   0.001334  -0.001496
    19  C    0.063063   0.013480  -0.001724   0.002147  -0.001060   0.000972
    20  O    0.001145  -0.003528   0.001268  -0.000029   0.000679  -0.000335
    21  O   -0.000189  -0.000057   0.000003  -0.000001  -0.000011   0.000011
    22  H   -0.000058  -0.000057  -0.000026   0.000011  -0.000006   0.000003
    23  N    0.103794  -0.049905  -0.001302   0.004877   0.000135   0.006174
    24  C    0.092393  -0.049015  -0.004360   0.002072  -0.001793   0.003355
    25  H   -0.060896   0.008231   0.000865  -0.002395   0.000116  -0.003279
    26  C    0.020595  -0.019041   0.001975   0.000902  -0.000213   0.000968
    27  H    0.004777   0.004755  -0.001358   0.000527  -0.000211  -0.000002
    28  H    0.010602  -0.032921   0.001952   0.002024  -0.000781   0.000941
    29  C   -0.013016  -0.003038   0.000146  -0.000407  -0.000424   0.000012
    30  H   -0.000792  -0.000478   0.000181  -0.000019   0.000001   0.000026
    31  H    0.005167  -0.000590  -0.000217   0.000238  -0.000174   0.000030
    32  H    0.000306   0.000673  -0.000007  -0.000026  -0.000020  -0.000027
    33  H   -0.001335  -0.000155  -0.000009   0.000004  -0.000006  -0.000005
    34  H    0.002520  -0.001021  -0.000287   0.000188  -0.000174   0.000064
    35  Cu  -1.150360   0.398939   0.080752  -0.038922   0.046959  -0.070124
    36  Cl   0.026436   0.062268  -0.005689  -0.023058   0.033601  -0.079558
    37  O    0.052722  -0.019557  -0.002057  -0.001313  -0.004559   0.002621
    38  O   -0.003829  -0.002486  -0.005840  -0.006704   0.023655  -0.001034
    39  H   -0.002828   0.002719  -0.000261  -0.000029  -0.000416   0.000241
    40  H    0.002278  -0.002738  -0.002849   0.001273   0.004984  -0.000684
    41  H    0.001164   0.000346   0.001064  -0.001678  -0.001318  -0.000713
    42  H   -0.001996   0.003574  -0.003490   0.003054  -0.008052   0.001356
    43  H    0.002638  -0.005901  -0.007313   0.029427  -0.017375   0.295265
               7          8          9         10         11         12
     1  C    0.290735  -0.006711   0.021202   0.006873  -0.003566  -0.088073
     2  C   -0.036365  -0.050635  -0.017596   0.016370  -0.022174  -0.054140
     3  C    0.005437   0.096965  -0.017941  -0.126619   0.371483   0.431646
     4  C   -0.012587  -0.019239   0.374943   0.462009  -0.014794  -0.015752
     5  C   -0.001266   0.029798  -0.011781  -0.104658  -0.023944   0.004832
     6  N    0.010732  -0.015271   0.013855   0.032966   0.009437   0.011001
     7  O    8.092036  -0.141824  -0.001423   0.001036  -0.001097   0.011144
     8  O   -0.141824   8.200509   0.001709  -0.014699   0.000634   0.010245
     9  H   -0.001423   0.001709   0.477231  -0.024941  -0.006783  -0.002636
    10  H    0.001036  -0.014699  -0.024941   0.538256   0.012708  -0.000331
    11  H   -0.001097   0.000634  -0.006783   0.012708   0.501283  -0.029258
    12  H    0.011144   0.010245  -0.002636  -0.000331  -0.029258   0.504122
    13  H    0.003878  -0.016674  -0.006317   0.030472   0.004452   0.008236
    14  H   -0.000348   0.001106  -0.001020  -0.018413   0.001615  -0.003001
    15  H    0.000228  -0.002144  -0.007874   0.019086   0.002960   0.003619
    16  H    0.006190   0.008488  -0.001674  -0.001204  -0.018300   0.009201
    17  H    0.192568   0.013734  -0.000209   0.000494   0.000648  -0.003606
    18  C   -0.000833  -0.031592   0.000050   0.000029  -0.000065   0.000342
    19  C    0.007292   0.018970   0.000090   0.000651   0.000189  -0.000837
    20  O   -0.000297  -0.005337   0.000022   0.000104   0.000021   0.000023
    21  O   -0.000002   0.000355   0.000000  -0.000004   0.000000   0.000000
    22  H    0.000007   0.000281   0.000000  -0.000001  -0.000001   0.000001
    23  N    0.008064  -0.005107   0.000302  -0.000489  -0.000295  -0.000458
    24  C    0.018884   0.008900   0.000048   0.000073  -0.000454  -0.000468
    25  H   -0.014013  -0.002852  -0.000127   0.000220   0.000019   0.000273
    26  C    0.004199  -0.017340   0.000073  -0.000703  -0.000071   0.000138
    27  H    0.001311  -0.003233   0.000025   0.000091   0.000011   0.000001
    28  H   -0.007550   0.008142   0.000125   0.000289   0.000230  -0.000959
    29  C   -0.000024   0.004190  -0.000031  -0.000072  -0.000034   0.000124
    30  H   -0.000058  -0.000703   0.000000   0.000004   0.000001   0.000023
    31  H   -0.000010   0.000195   0.000018  -0.000229  -0.000014  -0.000005
    32  H   -0.000007   0.000366  -0.000002  -0.000011   0.000001   0.000005
    33  H    0.000041  -0.000152   0.000000   0.000011  -0.000001   0.000001
    34  H    0.000536   0.001591   0.000006   0.000032   0.000006  -0.000032
    35  Cu  -0.052550   0.155859  -0.000213   0.007718   0.003403   0.009979
    36  Cl  -0.001264  -0.027873  -0.000912  -0.003416  -0.000366  -0.001123
    37  O    0.001079   0.032685  -0.000278   0.001525  -0.000025  -0.000402
    38  O   -0.000111   0.001820   0.004779  -0.011639  -0.000840  -0.000269
    39  H    0.000142   0.000479  -0.000113   0.001399   0.000058   0.000106
    40  H   -0.000084  -0.001417   0.001334  -0.005128  -0.000380  -0.000234
    41  H   -0.000022   0.000196  -0.001003   0.001535  -0.000017   0.000016
    42  H    0.000075  -0.000030  -0.000723   0.006099   0.000110   0.000218
    43  H   -0.000524   0.004723   0.002583  -0.002256   0.000395  -0.001312
              13         14         15         16         17         18
     1  C   -0.097926   0.004637  -0.019323  -0.142063   0.054919  -0.043191
     2  C    0.073078   0.039899   0.034300   0.449690  -0.018351  -0.001276
     3  C   -0.099893   0.021456  -0.034265  -0.020963  -0.015878  -0.000152
     4  C    0.028961  -0.041854  -0.003391  -0.000990   0.000697   0.000384
     5  C   -0.149896   0.398800   0.336985   0.001226  -0.003265   0.001334
     6  N    0.193505  -0.041834  -0.017544  -0.042170  -0.001633  -0.001496
     7  O    0.003878  -0.000348   0.000228   0.006190   0.192568  -0.000833
     8  O   -0.016674   0.001106  -0.002144   0.008488   0.013734  -0.031592
     9  H   -0.006317  -0.001020  -0.007874  -0.001674  -0.000209   0.000050
    10  H    0.030472  -0.018413   0.019086  -0.001204   0.000494   0.000029
    11  H    0.004452   0.001615   0.002960  -0.018300   0.000648  -0.000065
    12  H    0.008236  -0.003001   0.003619   0.009201  -0.003606   0.000342
    13  H    0.650199  -0.033664   0.036854   0.034090  -0.000495  -0.002985
    14  H   -0.033664   0.507521  -0.043493  -0.001847   0.000363  -0.000220
    15  H    0.036854  -0.043493   0.509129   0.004299   0.000098   0.000166
    16  H    0.034090  -0.001847   0.004299   0.472077  -0.006528   0.000370
    17  H   -0.000495   0.000363   0.000098  -0.006528   0.331663  -0.000498
    18  C   -0.002985  -0.000220   0.000166   0.000370  -0.000498   6.863571
    19  C   -0.004959  -0.000185  -0.000026  -0.002391   0.000232  -2.241613
    20  O   -0.004852   0.000288  -0.000017  -0.000191  -0.000061   0.358352
    21  O   -0.000161   0.000000  -0.000001   0.000007  -0.000001   0.315314
    22  H   -0.000009  -0.000009   0.000001   0.000007   0.000001   0.021018
    23  N   -0.001908   0.000414  -0.000200  -0.001706  -0.000619   0.335105
    24  C   -0.006599   0.000124  -0.000175  -0.000094   0.000273   0.078231
    25  H    0.004682   0.000043   0.000127   0.000951   0.002227   0.031083
    26  C   -0.002290   0.000158  -0.000099  -0.000033  -0.000902   0.199604
    27  H    0.000535  -0.000016   0.000014  -0.000078  -0.000620  -0.008043
    28  H   -0.002743   0.000339  -0.000128  -0.001184   0.001208   0.015282
    29  C    0.006292  -0.000072   0.000003   0.000448  -0.000165   0.089431
    30  H   -0.000071   0.000000  -0.000001   0.000008  -0.000065   0.020285
    31  H    0.000125   0.000059  -0.000023   0.000009  -0.000028   0.004036
    32  H    0.000176   0.000001  -0.000001   0.000042  -0.000002   0.002854
    33  H    0.000196  -0.000008   0.000002  -0.000007   0.000002   0.016266
    34  H    0.000624  -0.000023   0.000004  -0.000149   0.000049  -0.164325
    35  Cu  -0.030330  -0.005073   0.003963   0.001225  -0.005533  -0.541804
    36  Cl   0.073278   0.005116   0.000052   0.001626   0.000843  -0.055885
    37  O    0.006942   0.000182  -0.000188  -0.000270   0.000613  -0.045805
    38  O   -0.009109  -0.000658   0.000238  -0.000095  -0.000130  -0.000981
    39  H    0.000749  -0.000264   0.000101   0.000101   0.000007  -0.000864
    40  H   -0.005078   0.001052  -0.000359  -0.000213   0.000080   0.008717
    41  H    0.000790   0.000287  -0.000167   0.000045  -0.000002  -0.000388
    42  H    0.003984  -0.004374   0.000842   0.000181   0.000032  -0.001138
    43  H   -0.037217   0.002953  -0.015973  -0.010101  -0.000147   0.000123
              19         20         21         22         23         24
     1  C    0.063063   0.001145  -0.000189  -0.000058   0.103794   0.092393
     2  C    0.013480  -0.003528  -0.000057  -0.000057  -0.049905  -0.049015
     3  C   -0.001724   0.001268   0.000003  -0.000026  -0.001302  -0.004360
     4  C    0.002147  -0.000029  -0.000001   0.000011   0.004877   0.002072
     5  C   -0.001060   0.000679  -0.000011  -0.000006   0.000135  -0.001793
     6  N    0.000972  -0.000335   0.000011   0.000003   0.006174   0.003355
     7  O    0.007292  -0.000297  -0.000002   0.000007   0.008064   0.018884
     8  O    0.018970  -0.005337   0.000355   0.000281  -0.005107   0.008900
     9  H    0.000090   0.000022   0.000000   0.000000   0.000302   0.000048
    10  H    0.000651   0.000104  -0.000004  -0.000001  -0.000489   0.000073
    11  H    0.000189   0.000021   0.000000  -0.000001  -0.000295  -0.000454
    12  H   -0.000837   0.000023   0.000000   0.000001  -0.000458  -0.000468
    13  H   -0.004959  -0.004852  -0.000161  -0.000009  -0.001908  -0.006599
    14  H   -0.000185   0.000288   0.000000  -0.000009   0.000414   0.000124
    15  H   -0.000026  -0.000017  -0.000001   0.000001  -0.000200  -0.000175
    16  H   -0.002391  -0.000191   0.000007   0.000007  -0.001706  -0.000094
    17  H    0.000232  -0.000061  -0.000001   0.000001  -0.000619   0.000273
    18  C   -2.241613   0.358352   0.315314   0.021018   0.335105   0.078231
    19  C    9.846399  -0.067149  -0.095500  -0.018034  -0.630505  -0.033656
    20  O   -0.067149   8.080184  -0.117371  -0.007734   0.047728   0.019170
    21  O   -0.095500  -0.117371   8.061349   0.235938   0.003000   0.009466
    22  H   -0.018034  -0.007734   0.235938   0.307408   0.005814  -0.002724
    23  N   -0.630505   0.047728   0.003000   0.005814   7.591379   0.074077
    24  C   -0.033656   0.019170   0.009466  -0.002724   0.074077   5.724210
    25  H   -0.098385   0.001221   0.000759  -0.000116   0.293155  -0.022041
    26  C   -0.560947   0.021551   0.000976  -0.001334  -0.071997   0.131259
    27  H    0.025438  -0.002459   0.000272   0.000047  -0.027423   0.394313
    28  H   -0.006738   0.006211  -0.000246  -0.000118  -0.049099   0.386255
    29  C   -0.552029  -0.015966  -0.022566   0.006193   0.080070  -0.352033
    30  H   -0.053613   0.001681  -0.000002   0.000150   0.010274  -0.019500
    31  H   -0.020470  -0.006654   0.003595   0.000902   0.034338  -0.074399
    32  H   -0.035698  -0.003211  -0.000478   0.000485   0.012459  -0.014185
    33  H   -0.142246   0.002940   0.003343  -0.000567   0.017779   0.014049
    34  H    0.562086   0.001233   0.002221  -0.001593  -0.068537   0.011407
    35  Cu   0.409788   0.096527   0.007788  -0.000762  -0.409233  -0.337787
    36  Cl  -0.003379  -0.013847   0.001835   0.000077  -0.047859  -0.019337
    37  O   -0.000305   0.000103   0.000711  -0.000191   0.013289  -0.000473
    38  O   -0.000240  -0.001060   0.000004  -0.000047   0.000500  -0.000196
    39  H    0.009247   0.000878  -0.000431  -0.000053  -0.004654   0.006529
    40  H   -0.006716   0.000692   0.000274   0.000232   0.008636   0.004107
    41  H   -0.000250   0.000189  -0.000005  -0.000017   0.000053  -0.000231
    42  H    0.000470  -0.001547   0.000069   0.000051  -0.001499  -0.000357
    43  H    0.000968   0.000460   0.000001   0.000006   0.001027   0.000375
              25         26         27         28         29         30
     1  C   -0.060896   0.020595   0.004777   0.010602  -0.013016  -0.000792
     2  C    0.008231  -0.019041   0.004755  -0.032921  -0.003038  -0.000478
     3  C    0.000865   0.001975  -0.001358   0.001952   0.000146   0.000181
     4  C   -0.002395   0.000902   0.000527   0.002024  -0.000407  -0.000019
     5  C    0.000116  -0.000213  -0.000211  -0.000781  -0.000424   0.000001
     6  N   -0.003279   0.000968  -0.000002   0.000941   0.000012   0.000026
     7  O   -0.014013   0.004199   0.001311  -0.007550  -0.000024  -0.000058
     8  O   -0.002852  -0.017340  -0.003233   0.008142   0.004190  -0.000703
     9  H   -0.000127   0.000073   0.000025   0.000125  -0.000031   0.000000
    10  H    0.000220  -0.000703   0.000091   0.000289  -0.000072   0.000004
    11  H    0.000019  -0.000071   0.000011   0.000230  -0.000034   0.000001
    12  H    0.000273   0.000138   0.000001  -0.000959   0.000124   0.000023
    13  H    0.004682  -0.002290   0.000535  -0.002743   0.006292  -0.000071
    14  H    0.000043   0.000158  -0.000016   0.000339  -0.000072   0.000000
    15  H    0.000127  -0.000099   0.000014  -0.000128   0.000003  -0.000001
    16  H    0.000951  -0.000033  -0.000078  -0.001184   0.000448   0.000008
    17  H    0.002227  -0.000902  -0.000620   0.001208  -0.000165  -0.000065
    18  C    0.031083   0.199604  -0.008043   0.015282   0.089431   0.020285
    19  C   -0.098385  -0.560947   0.025438  -0.006738  -0.552029  -0.053613
    20  O    0.001221   0.021551  -0.002459   0.006211  -0.015966   0.001681
    21  O    0.000759   0.000976   0.000272  -0.000246  -0.022566  -0.000002
    22  H   -0.000116  -0.001334   0.000047  -0.000118   0.006193   0.000150
    23  N    0.293155  -0.071997  -0.027423  -0.049099   0.080070   0.010274
    24  C   -0.022041   0.131259   0.394313   0.386255  -0.352033  -0.019500
    25  H    0.360147  -0.000158  -0.010164   0.002877  -0.001793   0.001315
    26  C   -0.000158   5.636838  -0.067652   0.029056   0.372240   0.384784
    27  H   -0.010164  -0.067652   0.539834  -0.042307  -0.015255  -0.014020
    28  H    0.002877   0.029056  -0.042307   0.543952   0.003246  -0.002095
    29  C   -0.001793   0.372240  -0.015255   0.003246   5.908626   0.025130
    30  H    0.001315   0.384784  -0.014020  -0.002095   0.025130   0.503374
    31  H   -0.000614   0.371191   0.014828  -0.012087  -0.034777  -0.037936
    32  H    0.000715  -0.053252   0.010720  -0.000557   0.394239  -0.015360
    33  H    0.000774  -0.014871   0.000921  -0.001774   0.448855   0.004372
    34  H   -0.009595   0.007859  -0.000929   0.003660  -0.041769   0.001198
    35  Cu   0.051321  -0.124150   0.016701  -0.033974   0.001412  -0.004409
    36  Cl   0.001260   0.004362  -0.001041   0.003306   0.001689  -0.000022
    37  O    0.000927  -0.010651  -0.000296  -0.013787   0.037970  -0.000007
    38  O    0.000067   0.000017  -0.000091  -0.001026   0.000317   0.000000
    39  H    0.000167  -0.004609   0.000384   0.001963  -0.002881  -0.000091
    40  H   -0.000935   0.001938   0.000304  -0.001680  -0.000489   0.000129
    41  H    0.000013   0.000159  -0.000016   0.000209   0.000057  -0.000009
    42  H   -0.000104  -0.000491   0.000063  -0.000317   0.000374  -0.000013
    43  H   -0.000503   0.000205   0.000032   0.000485  -0.000274  -0.000003
              31         32         33         34         35         36
     1  C    0.005167   0.000306  -0.001335   0.002520  -1.150360   0.026436
     2  C   -0.000590   0.000673  -0.000155  -0.001021   0.398939   0.062268
     3  C   -0.000217  -0.000007  -0.000009  -0.000287   0.080752  -0.005689
     4  C    0.000238  -0.000026   0.000004   0.000188  -0.038922  -0.023058
     5  C   -0.000174  -0.000020  -0.000006  -0.000174   0.046959   0.033601
     6  N    0.000030  -0.000027  -0.000005   0.000064  -0.070124  -0.079558
     7  O   -0.000010  -0.000007   0.000041   0.000536  -0.052550  -0.001264
     8  O    0.000195   0.000366  -0.000152   0.001591   0.155859  -0.027873
     9  H    0.000018  -0.000002   0.000000   0.000006  -0.000213  -0.000912
    10  H   -0.000229  -0.000011   0.000011   0.000032   0.007718  -0.003416
    11  H   -0.000014   0.000001  -0.000001   0.000006   0.003403  -0.000366
    12  H   -0.000005   0.000005   0.000001  -0.000032   0.009979  -0.001123
    13  H    0.000125   0.000176   0.000196   0.000624  -0.030330   0.073278
    14  H    0.000059   0.000001  -0.000008  -0.000023  -0.005073   0.005116
    15  H   -0.000023  -0.000001   0.000002   0.000004   0.003963   0.000052
    16  H    0.000009   0.000042  -0.000007  -0.000149   0.001225   0.001626
    17  H   -0.000028  -0.000002   0.000002   0.000049  -0.005533   0.000843
    18  C    0.004036   0.002854   0.016266  -0.164325  -0.541804  -0.055885
    19  C   -0.020470  -0.035698  -0.142246   0.562086   0.409788  -0.003379
    20  O   -0.006654  -0.003211   0.002940   0.001233   0.096527  -0.013847
    21  O    0.003595  -0.000478   0.003343   0.002221   0.007788   0.001835
    22  H    0.000902   0.000485  -0.000567  -0.001593  -0.000762   0.000077
    23  N    0.034338   0.012459   0.017779  -0.068537  -0.409233  -0.047859
    24  C   -0.074399  -0.014185   0.014049   0.011407  -0.337787  -0.019337
    25  H   -0.000614   0.000715   0.000774  -0.009595   0.051321   0.001260
    26  C    0.371191  -0.053252  -0.014871   0.007859  -0.124150   0.004362
    27  H    0.014828   0.010720   0.000921  -0.000929   0.016701  -0.001041
    28  H   -0.012087  -0.000557  -0.001774   0.003660  -0.033974   0.003306
    29  C   -0.034777   0.394239   0.448855  -0.041769   0.001412   0.001689
    30  H   -0.037936  -0.015360   0.004372   0.001198  -0.004409  -0.000022
    31  H    0.582147   0.020036  -0.010417  -0.007273   0.004558   0.000430
    32  H    0.020036   0.538106  -0.034430  -0.019302   0.019028   0.000493
    33  H   -0.010417  -0.034430   0.492907   0.002098  -0.004982  -0.000640
    34  H   -0.007273  -0.019302   0.002098   0.464491   0.016110   0.000240
    35  Cu   0.004558   0.019028  -0.004982   0.016110  30.687481   0.035797
    36  Cl   0.000430   0.000493  -0.000640   0.000240   0.035797  17.522218
    37  O    0.006112   0.000633   0.001008   0.001032  -0.117565   0.003089
    38  O    0.000017   0.000014  -0.000008  -0.000030   0.000846  -0.014151
    39  H   -0.004487  -0.000306   0.000182   0.000733  -0.009299   0.001089
    40  H    0.001720  -0.000069   0.000024  -0.000148  -0.026241   0.000590
    41  H    0.000185   0.000005  -0.000012  -0.000015   0.000988   0.001011
    42  H   -0.000134   0.000017   0.000002  -0.000006  -0.012058   0.035330
    43  H    0.000027  -0.000012  -0.000004   0.000032   0.002745  -0.009958
              37         38         39         40         41         42
     1  C    0.052722  -0.003829  -0.002828   0.002278   0.001164  -0.001996
     2  C   -0.019557  -0.002486   0.002719  -0.002738   0.000346   0.003574
     3  C   -0.002057  -0.005840  -0.000261  -0.002849   0.001064  -0.003490
     4  C   -0.001313  -0.006704  -0.000029   0.001273  -0.001678   0.003054
     5  C   -0.004559   0.023655  -0.000416   0.004984  -0.001318  -0.008052
     6  N    0.002621  -0.001034   0.000241  -0.000684  -0.000713   0.001356
     7  O    0.001079  -0.000111   0.000142  -0.000084  -0.000022   0.000075
     8  O    0.032685   0.001820   0.000479  -0.001417   0.000196  -0.000030
     9  H   -0.000278   0.004779  -0.000113   0.001334  -0.001003  -0.000723
    10  H    0.001525  -0.011639   0.001399  -0.005128   0.001535   0.006099
    11  H   -0.000025  -0.000840   0.000058  -0.000380  -0.000017   0.000110
    12  H   -0.000402  -0.000269   0.000106  -0.000234   0.000016   0.000218
    13  H    0.006942  -0.009109   0.000749  -0.005078   0.000790   0.003984
    14  H    0.000182  -0.000658  -0.000264   0.001052   0.000287  -0.004374
    15  H   -0.000188   0.000238   0.000101  -0.000359  -0.000167   0.000842
    16  H   -0.000270  -0.000095   0.000101  -0.000213   0.000045   0.000181
    17  H    0.000613  -0.000130   0.000007   0.000080  -0.000002   0.000032
    18  C   -0.045805  -0.000981  -0.000864   0.008717  -0.000388  -0.001138
    19  C   -0.000305  -0.000240   0.009247  -0.006716  -0.000250   0.000470
    20  O    0.000103  -0.001060   0.000878   0.000692   0.000189  -0.001547
    21  O    0.000711   0.000004  -0.000431   0.000274  -0.000005   0.000069
    22  H   -0.000191  -0.000047  -0.000053   0.000232  -0.000017   0.000051
    23  N    0.013289   0.000500  -0.004654   0.008636   0.000053  -0.001499
    24  C   -0.000473  -0.000196   0.006529   0.004107  -0.000231  -0.000357
    25  H    0.000927   0.000067   0.000167  -0.000935   0.000013  -0.000104
    26  C   -0.010651   0.000017  -0.004609   0.001938   0.000159  -0.000491
    27  H   -0.000296  -0.000091   0.000384   0.000304  -0.000016   0.000063
    28  H   -0.013787  -0.001026   0.001963  -0.001680   0.000209  -0.000317
    29  C    0.037970   0.000317  -0.002881  -0.000489   0.000057   0.000374
    30  H   -0.000007   0.000000  -0.000091   0.000129  -0.000009  -0.000013
    31  H    0.006112   0.000017  -0.004487   0.001720   0.000185  -0.000134
    32  H    0.000633   0.000014  -0.000306  -0.000069   0.000005   0.000017
    33  H    0.001008  -0.000008   0.000182   0.000024  -0.000012   0.000002
    34  H    0.001032  -0.000030   0.000733  -0.000148  -0.000015  -0.000006
    35  Cu  -0.117565   0.000846  -0.009299  -0.026241   0.000988  -0.012058
    36  Cl   0.003089  -0.014151   0.001089   0.000590   0.001011   0.035330
    37  O    8.289909  -0.035264   0.276733   0.252258   0.004348  -0.003622
    38  O   -0.035264   8.240330  -0.004095   0.046239   0.270285   0.277573
    39  H    0.276733  -0.004095   0.308657  -0.021987  -0.000785   0.001953
    40  H    0.252258   0.046239  -0.021987   0.255216  -0.006229  -0.007873
    41  H    0.004348   0.270285  -0.000785  -0.006229   0.326072  -0.020613
    42  H   -0.003622   0.277573   0.001953  -0.007873  -0.020613   0.335426
    43  H    0.000104  -0.000029  -0.000012   0.000139  -0.000089   0.000131
              43
     1  C    0.002638
     2  C   -0.005901
     3  C   -0.007313
     4  C    0.029427
     5  C   -0.017375
     6  N    0.295265
     7  O   -0.000524
     8  O    0.004723
     9  H    0.002583
    10  H   -0.002256
    11  H    0.000395
    12  H   -0.001312
    13  H   -0.037217
    14  H    0.002953
    15  H   -0.015973
    16  H   -0.010101
    17  H   -0.000147
    18  C    0.000123
    19  C    0.000968
    20  O    0.000460
    21  O    0.000001
    22  H    0.000006
    23  N    0.001027
    24  C    0.000375
    25  H   -0.000503
    26  C    0.000205
    27  H    0.000032
    28  H    0.000485
    29  C   -0.000274
    30  H   -0.000003
    31  H    0.000027
    32  H   -0.000012
    33  H   -0.000004
    34  H    0.000032
    35  Cu   0.002745
    36  Cl  -0.009958
    37  O    0.000104
    38  O   -0.000029
    39  H   -0.000012
    40  H    0.000139
    41  H   -0.000089
    42  H    0.000131
    43  H    0.301689
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.005857   0.009270  -0.004516   0.000265  -0.000421  -0.003540
     2  C    0.009270  -0.021154   0.006630   0.000714  -0.001060   0.007169
     3  C   -0.004516   0.006630  -0.002440  -0.000107   0.000216  -0.001309
     4  C    0.000265   0.000714  -0.000107  -0.000499   0.000754  -0.000612
     5  C   -0.000421  -0.001060   0.000216   0.000754  -0.001617   0.000434
     6  N   -0.003540   0.007169  -0.001309  -0.000612   0.000434  -0.004226
     7  O    0.003024  -0.001212  -0.000690   0.000171  -0.000126  -0.000001
     8  O   -0.001221  -0.002655  -0.000748  -0.000402   0.000616  -0.000112
     9  H   -0.000171   0.000014   0.000128  -0.000065   0.000007  -0.000016
    10  H    0.000033   0.000786  -0.000577   0.000128  -0.000024  -0.000195
    11  H   -0.000184   0.000509  -0.000206   0.000049   0.000060  -0.000115
    12  H   -0.000049  -0.000168   0.000160  -0.000065  -0.000015   0.000041
    13  H    0.001205  -0.001662   0.001061  -0.000477   0.001867   0.001196
    14  H   -0.000067  -0.000082   0.000017   0.000057   0.000035   0.000082
    15  H    0.000350  -0.000428   0.000009   0.000041  -0.000128   0.000177
    16  H   -0.000954   0.000520   0.000477  -0.000160   0.000274   0.000139
    17  H   -0.000173   0.000127  -0.000079   0.000028  -0.000058   0.000046
    18  C   -0.001480  -0.001392   0.000243  -0.000022  -0.000201   0.000139
    19  C   -0.000643   0.000914  -0.000188   0.000038   0.000059  -0.000101
    20  O   -0.000075   0.000108  -0.000068  -0.000020   0.000057  -0.000054
    21  O    0.000018  -0.000003   0.000000   0.000000   0.000001   0.000000
    22  H   -0.000010  -0.000014   0.000001   0.000000  -0.000003   0.000001
    23  N   -0.002527   0.001121   0.000082   0.000079  -0.000153  -0.000016
    24  C   -0.000583   0.001217  -0.000129  -0.000039   0.000021  -0.000054
    25  H    0.000171  -0.000514   0.000112  -0.000015   0.000014   0.000064
    26  C   -0.000391  -0.000284  -0.000005  -0.000006  -0.000005  -0.000018
    27  H    0.000232   0.000105  -0.000011  -0.000011   0.000001  -0.000004
    28  H   -0.000609   0.000334  -0.000120   0.000033  -0.000006  -0.000048
    29  C    0.001062   0.000055  -0.000011  -0.000003   0.000028   0.000002
    30  H   -0.000006   0.000038  -0.000007   0.000001   0.000001  -0.000002
    31  H    0.000042  -0.000015   0.000012  -0.000005   0.000005   0.000002
    32  H    0.000052  -0.000010   0.000000   0.000000   0.000001   0.000001
    33  H    0.000024   0.000008   0.000000   0.000000   0.000000   0.000001
    34  H   -0.000009   0.000143  -0.000011   0.000004   0.000004  -0.000007
    35  Cu  -0.007651   0.004669   0.002067   0.000067  -0.000142  -0.000413
    36  Cl   0.002250  -0.003587   0.000400  -0.000084  -0.000600   0.002039
    37  O    0.001299  -0.000240  -0.000118   0.000067   0.000043  -0.000066
    38  O    0.000019   0.000148  -0.000102   0.000022   0.000010  -0.000031
    39  H   -0.000171   0.000046  -0.000013   0.000001  -0.000023  -0.000001
    40  H    0.000220   0.000095   0.000014  -0.000012   0.000120   0.000008
    41  H   -0.000054   0.000038  -0.000001   0.000011  -0.000004  -0.000002
    42  H    0.000083  -0.000121   0.000090  -0.000058   0.000066   0.000000
    43  H   -0.000329   0.000478  -0.000134   0.000042  -0.000215  -0.000198
               7          8          9         10         11         12
     1  C    0.003024  -0.001221  -0.000171   0.000033  -0.000184  -0.000049
     2  C   -0.001212  -0.002655   0.000014   0.000786   0.000509  -0.000168
     3  C   -0.000690  -0.000748   0.000128  -0.000577  -0.000206   0.000160
     4  C    0.000171  -0.000402  -0.000065   0.000128   0.000049  -0.000065
     5  C   -0.000126   0.000616   0.000007  -0.000024   0.000060  -0.000015
     6  N   -0.000001  -0.000112  -0.000016  -0.000195  -0.000115   0.000041
     7  O   -0.001673   0.000737  -0.000006   0.000010  -0.000021  -0.000036
     8  O    0.000737   0.043769  -0.000015  -0.000091  -0.000104   0.000029
     9  H   -0.000006  -0.000015  -0.000031   0.000049   0.000049  -0.000003
    10  H    0.000010  -0.000091   0.000049  -0.000114  -0.000040  -0.000013
    11  H   -0.000021  -0.000104   0.000049  -0.000040  -0.000065   0.000018
    12  H   -0.000036   0.000029  -0.000003  -0.000013   0.000018  -0.000033
    13  H   -0.000079  -0.001024   0.000036   0.000029  -0.000117   0.000088
    14  H   -0.000009  -0.000109   0.000015  -0.000020  -0.000011   0.000008
    15  H    0.000005   0.000083  -0.000004   0.000001  -0.000003  -0.000006
    16  H   -0.000034  -0.000287  -0.000011   0.000045   0.000054   0.000006
    17  H    0.000079   0.000081   0.000000   0.000000  -0.000002   0.000001
    18  C    0.000155   0.005569  -0.000003  -0.000005   0.000014  -0.000018
    19  C   -0.000046  -0.005009   0.000003   0.000008  -0.000008   0.000007
    20  O   -0.000013  -0.000513  -0.000001  -0.000012  -0.000003   0.000001
    21  O    0.000000  -0.000008   0.000000   0.000000   0.000000   0.000000
    22  H    0.000001   0.000062   0.000000   0.000000   0.000000   0.000000
    23  N    0.000112  -0.008277   0.000005  -0.000046   0.000021  -0.000031
    24  C    0.000105  -0.001373  -0.000003  -0.000026   0.000006  -0.000019
    25  H    0.000031   0.000960   0.000000   0.000002  -0.000002   0.000006
    26  C    0.000096   0.001048  -0.000002   0.000006  -0.000002   0.000004
    27  H   -0.000030  -0.000060  -0.000001  -0.000002   0.000000  -0.000001
    28  H    0.000053   0.000034   0.000004  -0.000024   0.000001  -0.000009
    29  C   -0.000066  -0.000058   0.000000   0.000003  -0.000002   0.000005
    30  H    0.000000  -0.000030   0.000000  -0.000001   0.000000   0.000000
    31  H   -0.000012  -0.000072   0.000000   0.000004   0.000000   0.000004
    32  H   -0.000005  -0.000034   0.000000   0.000001   0.000000   0.000001
    33  H   -0.000002  -0.000020   0.000000   0.000000   0.000000   0.000000
    34  H   -0.000008  -0.000227   0.000000  -0.000002   0.000000   0.000001
    35  Cu  -0.000945  -0.018845   0.000057   0.000028   0.000136   0.000079
    36  Cl  -0.000040  -0.006289  -0.000043   0.000167  -0.000004  -0.000010
    37  O   -0.000013   0.001751   0.000002  -0.000010  -0.000014   0.000012
    38  O   -0.000005  -0.000065   0.000000  -0.000012  -0.000007   0.000003
    39  H    0.000014  -0.000059   0.000000  -0.000014   0.000002  -0.000010
    40  H   -0.000029  -0.000450   0.000005  -0.000007  -0.000009   0.000020
    41  H   -0.000001  -0.000014   0.000007  -0.000027  -0.000001   0.000002
    42  H    0.000004  -0.000040  -0.000008   0.000029   0.000008  -0.000003
    43  H   -0.000005   0.000093   0.000003  -0.000021   0.000010  -0.000006
              13         14         15         16         17         18
     1  C    0.001205  -0.000067   0.000350  -0.000954  -0.000173  -0.001480
     2  C   -0.001662  -0.000082  -0.000428   0.000520   0.000127  -0.001392
     3  C    0.001061   0.000017   0.000009   0.000477  -0.000079   0.000243
     4  C   -0.000477   0.000057   0.000041  -0.000160   0.000028  -0.000022
     5  C    0.001867   0.000035  -0.000128   0.000274  -0.000058  -0.000201
     6  N    0.001196   0.000082   0.000177   0.000139   0.000046   0.000139
     7  O   -0.000079  -0.000009   0.000005  -0.000034   0.000079   0.000155
     8  O   -0.001024  -0.000109   0.000083  -0.000287   0.000081   0.005569
     9  H    0.000036   0.000015  -0.000004  -0.000011   0.000000  -0.000003
    10  H    0.000029  -0.000020   0.000001   0.000045   0.000000  -0.000005
    11  H   -0.000117  -0.000011  -0.000003   0.000054  -0.000002   0.000014
    12  H    0.000088   0.000008  -0.000006   0.000006   0.000001  -0.000018
    13  H   -0.002854  -0.000015   0.000032  -0.000304   0.000063   0.002226
    14  H   -0.000015  -0.000030  -0.000027   0.000006  -0.000002   0.000061
    15  H    0.000032  -0.000027   0.000013  -0.000010  -0.000002  -0.000012
    16  H   -0.000304   0.000006  -0.000010  -0.000084   0.000053  -0.000011
    17  H    0.000063  -0.000002  -0.000002   0.000053   0.000148  -0.000050
    18  C    0.002226   0.000061  -0.000012  -0.000011  -0.000050  -0.136091
    19  C   -0.001062  -0.000044   0.000007   0.000056  -0.000013   0.058872
    20  O   -0.000256  -0.000016   0.000006  -0.000006   0.000008   0.030109
    21  O   -0.000011   0.000000   0.000000   0.000000   0.000000   0.005169
    22  H    0.000032   0.000001   0.000000   0.000000   0.000000  -0.003690
    23  N    0.001230   0.000069  -0.000023   0.000103  -0.000078  -0.042251
    24  C    0.000318   0.000006   0.000002   0.000004   0.000003  -0.025189
    25  H   -0.000032   0.000002   0.000000  -0.000037  -0.000009   0.001316
    26  C    0.000044  -0.000003   0.000002  -0.000022  -0.000001   0.005503
    27  H    0.000009   0.000000   0.000001  -0.000001   0.000006   0.000367
    28  H    0.000093   0.000004  -0.000002   0.000019   0.000003  -0.001247
    29  C   -0.000362  -0.000003   0.000001  -0.000013   0.000031   0.038630
    30  H   -0.000002   0.000000   0.000000   0.000001   0.000001  -0.000304
    31  H   -0.000040  -0.000001   0.000000  -0.000003   0.000001   0.004308
    32  H   -0.000025   0.000000   0.000000  -0.000001   0.000001   0.004036
    33  H   -0.000006   0.000000   0.000000   0.000000   0.000000  -0.002092
    34  H   -0.000062   0.000000   0.000000   0.000006   0.000002   0.001419
    35  Cu  -0.001067   0.000160  -0.000104   0.000160  -0.000118   0.052327
    36  Cl   0.000414  -0.000373   0.000057  -0.000054  -0.000011   0.009917
    37  O   -0.000457  -0.000014   0.000006  -0.000010   0.000022   0.005967
    38  O    0.000031  -0.000022   0.000006   0.000001   0.000002   0.000144
    39  H    0.000152   0.000007  -0.000002   0.000006  -0.000002  -0.002455
    40  H   -0.000360  -0.000007   0.000002  -0.000008   0.000007   0.001747
    41  H    0.000012   0.000005  -0.000002   0.000001  -0.000001   0.000002
    42  H   -0.000077   0.000034  -0.000005  -0.000005   0.000001  -0.000163
    43  H    0.000315   0.000014  -0.000014   0.000080  -0.000010  -0.000104
              19         20         21         22         23         24
     1  C   -0.000643  -0.000075   0.000018  -0.000010  -0.002527  -0.000583
     2  C    0.000914   0.000108  -0.000003  -0.000014   0.001121   0.001217
     3  C   -0.000188  -0.000068   0.000000   0.000001   0.000082  -0.000129
     4  C    0.000038  -0.000020   0.000000   0.000000   0.000079  -0.000039
     5  C    0.000059   0.000057   0.000001  -0.000003  -0.000153   0.000021
     6  N   -0.000101  -0.000054   0.000000   0.000001  -0.000016  -0.000054
     7  O   -0.000046  -0.000013   0.000000   0.000001   0.000112   0.000105
     8  O   -0.005009  -0.000513  -0.000008   0.000062  -0.008277  -0.001373
     9  H    0.000003  -0.000001   0.000000   0.000000   0.000005  -0.000003
    10  H    0.000008  -0.000012   0.000000   0.000000  -0.000046  -0.000026
    11  H   -0.000008  -0.000003   0.000000   0.000000   0.000021   0.000006
    12  H    0.000007   0.000001   0.000000   0.000000  -0.000031  -0.000019
    13  H   -0.001062  -0.000256  -0.000011   0.000032   0.001230   0.000318
    14  H   -0.000044  -0.000016   0.000000   0.000001   0.000069   0.000006
    15  H    0.000007   0.000006   0.000000   0.000000  -0.000023   0.000002
    16  H    0.000056  -0.000006   0.000000   0.000000   0.000103   0.000004
    17  H   -0.000013   0.000008   0.000000   0.000000  -0.000078   0.000003
    18  C    0.058872   0.030109   0.005169  -0.003690  -0.042251  -0.025189
    19  C   -0.011551  -0.024432  -0.006079   0.001350   0.016101   0.032864
    20  O   -0.024432   0.065503  -0.000242   0.000832  -0.009660  -0.003562
    21  O   -0.006079  -0.000242   0.002735   0.000718  -0.000066  -0.000478
    22  H    0.001350   0.000832   0.000718  -0.000410  -0.000730  -0.000429
    23  N    0.016101  -0.009660  -0.000066  -0.000730   0.138000  -0.018381
    24  C    0.032864  -0.003562  -0.000478  -0.000429  -0.018381  -0.001136
    25  H   -0.002546   0.000892   0.000065   0.000041  -0.002918  -0.001269
    26  C   -0.009371   0.001070   0.000265   0.000143   0.002163  -0.004310
    27  H    0.002626  -0.000073   0.000001   0.000002  -0.002440   0.002976
    28  H   -0.000126  -0.000248  -0.000012  -0.000012  -0.001153  -0.002176
    29  C   -0.022343  -0.001009  -0.000324   0.000989   0.011304  -0.003061
    30  H    0.000561  -0.000076  -0.000012  -0.000004   0.000090  -0.000356
    31  H   -0.002684  -0.000394  -0.000073   0.000091   0.001764   0.000469
    32  H   -0.002065  -0.000160  -0.000085   0.000085   0.001074   0.000992
    33  H    0.001062  -0.000007  -0.000029  -0.000075  -0.000317  -0.000588
    34  H    0.003277  -0.001190  -0.000409  -0.000011  -0.000199   0.001692
    35  Cu  -0.028643  -0.017756  -0.000266   0.000728   0.000853   0.012660
    36  Cl  -0.006746  -0.006330  -0.000091   0.000185   0.010968   0.001951
    37  O   -0.005222   0.001069   0.000001   0.000085  -0.000290   0.001915
    38  O   -0.000091  -0.000030   0.000000   0.000003   0.000050   0.000019
    39  H    0.001787  -0.000002  -0.000001  -0.000062  -0.000793  -0.000364
    40  H   -0.000818  -0.000424  -0.000019   0.000035   0.000974   0.000323
    41  H   -0.000004  -0.000004   0.000000   0.000000   0.000002  -0.000018
    42  H    0.000137  -0.000003  -0.000002  -0.000004  -0.000012   0.000011
    43  H    0.000036   0.000005   0.000000  -0.000001  -0.000094  -0.000019
              25         26         27         28         29         30
     1  C    0.000171  -0.000391   0.000232  -0.000609   0.001062  -0.000006
     2  C   -0.000514  -0.000284   0.000105   0.000334   0.000055   0.000038
     3  C    0.000112  -0.000005  -0.000011  -0.000120  -0.000011  -0.000007
     4  C   -0.000015  -0.000006  -0.000011   0.000033  -0.000003   0.000001
     5  C    0.000014  -0.000005   0.000001  -0.000006   0.000028   0.000001
     6  N    0.000064  -0.000018  -0.000004  -0.000048   0.000002  -0.000002
     7  O    0.000031   0.000096  -0.000030   0.000053  -0.000066   0.000000
     8  O    0.000960   0.001048  -0.000060   0.000034  -0.000058  -0.000030
     9  H    0.000000  -0.000002  -0.000001   0.000004   0.000000   0.000000
    10  H    0.000002   0.000006  -0.000002  -0.000024   0.000003  -0.000001
    11  H   -0.000002  -0.000002   0.000000   0.000001  -0.000002   0.000000
    12  H    0.000006   0.000004  -0.000001  -0.000009   0.000005   0.000000
    13  H   -0.000032   0.000044   0.000009   0.000093  -0.000362  -0.000002
    14  H    0.000002  -0.000003   0.000000   0.000004  -0.000003   0.000000
    15  H    0.000000   0.000002   0.000001  -0.000002   0.000001   0.000000
    16  H   -0.000037  -0.000022  -0.000001   0.000019  -0.000013   0.000001
    17  H   -0.000009  -0.000001   0.000006   0.000003   0.000031   0.000001
    18  C    0.001316   0.005503   0.000367  -0.001247   0.038630  -0.000304
    19  C   -0.002546  -0.009371   0.002626  -0.000126  -0.022343   0.000561
    20  O    0.000892   0.001070  -0.000073  -0.000248  -0.001009  -0.000076
    21  O    0.000065   0.000265   0.000001  -0.000012  -0.000324  -0.000012
    22  H    0.000041   0.000143   0.000002  -0.000012   0.000989  -0.000004
    23  N   -0.002918   0.002163  -0.002440  -0.001153   0.011304   0.000090
    24  C   -0.001269  -0.004310   0.002976  -0.002176  -0.003061  -0.000356
    25  H   -0.002180   0.000937  -0.000258   0.000112   0.000555   0.000020
    26  C    0.000937   0.000383  -0.000941   0.000591   0.004287   0.000119
    27  H   -0.000258  -0.000941   0.003284  -0.000432  -0.001961  -0.000142
    28  H    0.000112   0.000591  -0.000432   0.002086   0.001174  -0.000096
    29  C    0.000555   0.004287  -0.001961   0.001174  -0.012842  -0.000122
    30  H    0.000020   0.000119  -0.000142  -0.000096  -0.000122  -0.000259
    31  H    0.000044  -0.000086   0.000029   0.000095  -0.001340  -0.000028
    32  H   -0.000040  -0.000123  -0.000069   0.000139  -0.001584   0.000106
    33  H   -0.000023   0.000399   0.000004  -0.000026   0.001069  -0.000019
    34  H   -0.000339  -0.000688   0.000084  -0.000036  -0.002166  -0.000029
    35  Cu   0.001161   0.000188  -0.001020   0.003433  -0.012398   0.000308
    36  Cl  -0.000244  -0.000290  -0.000041   0.000537  -0.001077   0.000025
    37  O    0.000046   0.000477   0.000078   0.000277  -0.000676   0.000017
    38  O    0.000005  -0.000001   0.000003  -0.000024  -0.000001   0.000000
    39  H   -0.000020  -0.000184  -0.000006  -0.000131   0.000419  -0.000008
    40  H   -0.000006  -0.000062  -0.000001   0.000102  -0.000393  -0.000006
    41  H    0.000002  -0.000003   0.000000  -0.000006   0.000004  -0.000001
    42  H   -0.000013  -0.000002  -0.000002   0.000019  -0.000008   0.000001
    43  H    0.000013  -0.000003  -0.000001  -0.000008   0.000020   0.000000
              31         32         33         34         35         36
     1  C    0.000042   0.000052   0.000024  -0.000009  -0.007651   0.002250
     2  C   -0.000015  -0.000010   0.000008   0.000143   0.004669  -0.003587
     3  C    0.000012   0.000000   0.000000  -0.000011   0.002067   0.000400
     4  C   -0.000005   0.000000   0.000000   0.000004   0.000067  -0.000084
     5  C    0.000005   0.000001   0.000000   0.000004  -0.000142  -0.000600
     6  N    0.000002   0.000001   0.000001  -0.000007  -0.000413   0.002039
     7  O   -0.000012  -0.000005  -0.000002  -0.000008  -0.000945  -0.000040
     8  O   -0.000072  -0.000034  -0.000020  -0.000227  -0.018845  -0.006289
     9  H    0.000000   0.000000   0.000000   0.000000   0.000057  -0.000043
    10  H    0.000004   0.000001   0.000000  -0.000002   0.000028   0.000167
    11  H    0.000000   0.000000   0.000000   0.000000   0.000136  -0.000004
    12  H    0.000004   0.000001   0.000000   0.000001   0.000079  -0.000010
    13  H   -0.000040  -0.000025  -0.000006  -0.000062  -0.001067   0.000414
    14  H   -0.000001   0.000000   0.000000   0.000000   0.000160  -0.000373
    15  H    0.000000   0.000000   0.000000   0.000000  -0.000104   0.000057
    16  H   -0.000003  -0.000001   0.000000   0.000006   0.000160  -0.000054
    17  H    0.000001   0.000001   0.000000   0.000002  -0.000118  -0.000011
    18  C    0.004308   0.004036  -0.002092   0.001419   0.052327   0.009917
    19  C   -0.002684  -0.002065   0.001062   0.003277  -0.028643  -0.006746
    20  O   -0.000394  -0.000160  -0.000007  -0.001190  -0.017756  -0.006330
    21  O   -0.000073  -0.000085  -0.000029  -0.000409  -0.000266  -0.000091
    22  H    0.000091   0.000085  -0.000075  -0.000011   0.000728   0.000185
    23  N    0.001764   0.001074  -0.000317  -0.000199   0.000853   0.010968
    24  C    0.000469   0.000992  -0.000588   0.001692   0.012660   0.001951
    25  H    0.000044  -0.000040  -0.000023  -0.000339   0.001161  -0.000244
    26  C   -0.000086  -0.000123   0.000399  -0.000688   0.000188  -0.000290
    27  H    0.000029  -0.000069   0.000004   0.000084  -0.001020  -0.000041
    28  H    0.000095   0.000139  -0.000026  -0.000036   0.003433   0.000537
    29  C   -0.001340  -0.001584   0.001069  -0.002166  -0.012398  -0.001077
    30  H   -0.000028   0.000106  -0.000019  -0.000029   0.000308   0.000025
    31  H   -0.000332  -0.000203   0.000047  -0.000100  -0.001448  -0.000108
    32  H   -0.000203  -0.000480   0.000165  -0.000118  -0.001634  -0.000091
    33  H    0.000047   0.000165   0.000215   0.000022   0.000539   0.000021
    34  H   -0.000100  -0.000118   0.000022   0.000990  -0.001432   0.000047
    35  Cu  -0.001448  -0.001634   0.000539  -0.001432   0.833892  -0.000688
    36  Cl  -0.000108  -0.000091   0.000021   0.000047  -0.000688   0.057733
    37  O   -0.000245  -0.000064  -0.000015  -0.000135  -0.004537  -0.003695
    38  O   -0.000002   0.000000   0.000000  -0.000002  -0.000252   0.000247
    39  H    0.000185   0.000050  -0.000009   0.000044   0.001055   0.000499
    40  H   -0.000091  -0.000027   0.000002  -0.000016  -0.000397  -0.000352
    41  H    0.000002   0.000000   0.000000  -0.000001   0.000005   0.000033
    42  H   -0.000002   0.000000   0.000000   0.000005   0.000153  -0.000245
    43  H    0.000002   0.000002   0.000000   0.000002   0.000037  -0.000052
              37         38         39         40         41         42
     1  C    0.001299   0.000019  -0.000171   0.000220  -0.000054   0.000083
     2  C   -0.000240   0.000148   0.000046   0.000095   0.000038  -0.000121
     3  C   -0.000118  -0.000102  -0.000013   0.000014  -0.000001   0.000090
     4  C    0.000067   0.000022   0.000001  -0.000012   0.000011  -0.000058
     5  C    0.000043   0.000010  -0.000023   0.000120  -0.000004   0.000066
     6  N   -0.000066  -0.000031  -0.000001   0.000008  -0.000002   0.000000
     7  O   -0.000013  -0.000005   0.000014  -0.000029  -0.000001   0.000004
     8  O    0.001751  -0.000065  -0.000059  -0.000450  -0.000014  -0.000040
     9  H    0.000002   0.000000   0.000000   0.000005   0.000007  -0.000008
    10  H   -0.000010  -0.000012  -0.000014  -0.000007  -0.000027   0.000029
    11  H   -0.000014  -0.000007   0.000002  -0.000009  -0.000001   0.000008
    12  H    0.000012   0.000003  -0.000010   0.000020   0.000002  -0.000003
    13  H   -0.000457   0.000031   0.000152  -0.000360   0.000012  -0.000077
    14  H   -0.000014  -0.000022   0.000007  -0.000007   0.000005   0.000034
    15  H    0.000006   0.000006  -0.000002   0.000002  -0.000002  -0.000005
    16  H   -0.000010   0.000001   0.000006  -0.000008   0.000001  -0.000005
    17  H    0.000022   0.000002  -0.000002   0.000007  -0.000001   0.000001
    18  C    0.005967   0.000144  -0.002455   0.001747   0.000002  -0.000163
    19  C   -0.005222  -0.000091   0.001787  -0.000818  -0.000004   0.000137
    20  O    0.001069  -0.000030  -0.000002  -0.000424  -0.000004  -0.000003
    21  O    0.000001   0.000000  -0.000001  -0.000019   0.000000  -0.000002
    22  H    0.000085   0.000003  -0.000062   0.000035   0.000000  -0.000004
    23  N   -0.000290   0.000050  -0.000793   0.000974   0.000002  -0.000012
    24  C    0.001915   0.000019  -0.000364   0.000323  -0.000018   0.000011
    25  H    0.000046   0.000005  -0.000020  -0.000006   0.000002  -0.000013
    26  C    0.000477  -0.000001  -0.000184  -0.000062  -0.000003  -0.000002
    27  H    0.000078   0.000003  -0.000006  -0.000001   0.000000  -0.000002
    28  H    0.000277  -0.000024  -0.000131   0.000102  -0.000006   0.000019
    29  C   -0.000676  -0.000001   0.000419  -0.000393   0.000004  -0.000008
    30  H    0.000017   0.000000  -0.000008  -0.000006  -0.000001   0.000001
    31  H   -0.000245  -0.000002   0.000185  -0.000091   0.000002  -0.000002
    32  H   -0.000064   0.000000   0.000050  -0.000027   0.000000   0.000000
    33  H   -0.000015   0.000000  -0.000009   0.000002   0.000000   0.000000
    34  H   -0.000135  -0.000002   0.000044  -0.000016  -0.000001   0.000005
    35  Cu  -0.004537  -0.000252   0.001055  -0.000397   0.000005   0.000153
    36  Cl  -0.003695   0.000247   0.000499  -0.000352   0.000033  -0.000245
    37  O   -0.000195   0.000041   0.000631  -0.000627  -0.000009   0.000011
    38  O    0.000041  -0.000279  -0.000009   0.000007  -0.000005   0.000192
    39  H    0.000631  -0.000009  -0.000285   0.000255   0.000005  -0.000001
    40  H   -0.000627   0.000007   0.000255  -0.000424   0.000002  -0.000006
    41  H   -0.000009  -0.000005   0.000005   0.000002  -0.000002   0.000009
    42  H    0.000011   0.000192  -0.000001  -0.000006   0.000009  -0.000140
    43  H    0.000015  -0.000001  -0.000007   0.000022  -0.000001   0.000007
              43
     1  C   -0.000329
     2  C    0.000478
     3  C   -0.000134
     4  C    0.000042
     5  C   -0.000215
     6  N   -0.000198
     7  O   -0.000005
     8  O    0.000093
     9  H    0.000003
    10  H   -0.000021
    11  H    0.000010
    12  H   -0.000006
    13  H    0.000315
    14  H    0.000014
    15  H   -0.000014
    16  H    0.000080
    17  H   -0.000010
    18  C   -0.000104
    19  C    0.000036
    20  O    0.000005
    21  O    0.000000
    22  H   -0.000001
    23  N   -0.000094
    24  C   -0.000019
    25  H    0.000013
    26  C   -0.000003
    27  H   -0.000001
    28  H   -0.000008
    29  C    0.000020
    30  H    0.000000
    31  H    0.000002
    32  H    0.000002
    33  H    0.000000
    34  H    0.000002
    35  Cu   0.000037
    36  Cl  -0.000052
    37  O    0.000015
    38  O   -0.000001
    39  H   -0.000007
    40  H    0.000022
    41  H   -0.000001
    42  H    0.000007
    43  H   -0.000065
 Mulliken charges and spin densities:
               1          2
     1  C    0.301597  -0.000356
     2  C    0.038632   0.000656
     3  C   -0.119805   0.000132
     4  C   -0.422058  -0.000092
     5  C   -0.141043  -0.000104
     6  N   -0.413648   0.000403
     7  O   -0.383354  -0.000512
     8  O   -0.239105   0.006620
     9  H    0.205204   0.000001
    10  H    0.174760   0.000046
    11  H    0.212813   0.000016
    12  H    0.197598   0.000000
    13  H    0.351080   0.000099
    14  H    0.209964  -0.000277
    15  H    0.192320   0.000028
    16  H    0.261967  -0.000008
    17  H    0.457985   0.000106
    18  C    0.781208   0.011461
    19  C   -0.382825  -0.010067
    20  O   -0.391026   0.033020
    21  O   -0.410266   0.000762
    22  H    0.454821  -0.000072
    23  N   -0.279649   0.095710
    24  C   -0.039695  -0.006006
    25  H    0.464413  -0.003895
    26  C   -0.240240   0.000926
    27  H    0.179310   0.002299
    28  H    0.189714   0.002593
    29  C   -0.323948  -0.002183
    30  H    0.196330  -0.000221
    31  H    0.160573  -0.000176
    32  H    0.175589  -0.000113
    33  H    0.205854   0.000353
    34  H    0.235189   0.000547
    35  Cu  -0.084519   0.815004
    36  Cl  -0.506659   0.056347
    37  O   -0.729982  -0.002824
    38  O   -0.766738   0.000009
    39  H    0.443848   0.000527
    40  H    0.499314  -0.000587
    41  H    0.424562  -0.000018
    42  H    0.397449  -0.000062
    43  H    0.462466  -0.000093
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.301597  -0.000356
     2  C    0.300599   0.000648
     3  C    0.290606   0.000148
     4  C   -0.042093  -0.000044
     5  C    0.261240  -0.000353
     6  N    0.399897   0.000409
     7  O    0.074631  -0.000405
     8  O   -0.239105   0.006620
    18  C    0.781208   0.011461
    19  C   -0.147636  -0.009520
    20  O   -0.391026   0.033020
    21  O    0.044555   0.000690
    23  N    0.184765   0.091815
    24  C    0.329329  -0.001115
    26  C    0.116662   0.000530
    29  C    0.057494  -0.001943
    35  Cu  -0.084519   0.815004
    36  Cl  -0.506659   0.056347
    37  O    0.213181  -0.002885
    38  O    0.055274  -0.000070
 APT charges:
               1
     1  C    1.691261
     2  C    0.122838
     3  C    0.102963
     4  C    0.035109
     5  C    0.358690
     6  N   -0.528763
     7  O   -0.969121
     8  O   -1.290123
     9  H    0.035972
    10  H    0.035394
    11  H    0.001441
    12  H    0.024977
    13  H    0.458991
    14  H    0.043193
    15  H    0.017788
    16  H    0.054649
    17  H    0.458849
    18  C    1.607849
    19  C    0.182994
    20  O   -1.189202
    21  O   -0.975550
    22  H    0.438259
    23  N   -0.748143
    24  C    0.355026
    25  H    0.228087
    26  C    0.065063
    27  H   -0.032823
    28  H    0.026097
    29  C    0.106798
    30  H    0.012579
    31  H   -0.027072
    32  H   -0.012976
    33  H    0.022343
    34  H    0.035622
    35  Cu   1.969236
    36  Cl  -0.959904
    37  O   -0.978559
    38  O   -0.859137
    39  H    0.375183
    40  H    0.607020
    41  H    0.365920
    42  H    0.446341
    43  H    0.284841
 Sum of APT charges =   2.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.691261
     2  C    0.177487
     3  C    0.129381
     4  C    0.106474
     5  C    0.419671
     6  N    0.215069
     7  O   -0.510272
     8  O   -1.290123
    18  C    1.607849
    19  C    0.218616
    20  O   -1.189202
    21  O   -0.537290
    23  N   -0.520057
    24  C    0.348301
    26  C    0.050570
    29  C    0.116165
    35  Cu   1.969236
    36  Cl  -0.959904
    37  O    0.003644
    38  O   -0.046877
 Electronic spatial extent (au):  <R**2>=           7455.5531
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              7.9120    Y=              6.7169    Z=             -3.0709  Tot=             10.8235
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -5.3498   YY=            -98.6359   ZZ=           -100.7779
   XY=             11.7473   XZ=            -12.4385   YZ=            -16.8875
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             62.9048   YY=            -30.3814   ZZ=            -32.5234
   XY=             11.7473   XZ=            -12.4385   YZ=            -16.8875
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            145.2581  YYY=             37.9214  ZZZ=             18.1479  XYY=             16.6881
  XXY=              8.7622  XXZ=            -64.3226  XZZ=             22.6299  YZZ=            -30.1814
  YYZ=             19.6619  XYZ=            -27.6638
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4586.7483 YYYY=          -1588.8856 ZZZZ=           -689.5164 XXXY=            266.6181
 XXXZ=           -165.9180 YYYX=            224.1981 YYYZ=           -131.9994 ZZZX=            -20.2354
 ZZZY=           -151.8762 XXYY=           -916.8418 XXZZ=          -1008.0096 YYZZ=           -359.4512
 XXYZ=            -17.1730 YYXZ=             43.4125 ZZXY=            -25.8537
 N-N= 2.569607962575D+03 E-N=-1.233817013773D+04  KE= 3.044862405664D+03
  Exact polarizability: 236.502  -6.819 226.278   2.977   5.329 186.561
 Approx polarizability: 200.440  -2.351 198.603   1.741   1.281 173.481
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00644       7.23764       2.58257       2.41422
     2  C(13)              0.00015       0.17409       0.06212       0.05807
     3  C(13)             -0.00004      -0.04691      -0.01674      -0.01565
     4  C(13)              0.00000       0.00072       0.00026       0.00024
     5  C(13)              0.00001       0.01272       0.00454       0.00424
     6  N(14)             -0.00028      -0.09137      -0.03260      -0.03048
     7  O(17)             -0.00036       0.21864       0.07802       0.07293
     8  O(17)              0.07702     -46.69026     -16.66024     -15.57419
     9  H(1)               0.00000       0.00055       0.00020       0.00019
    10  H(1)               0.00000       0.00321       0.00114       0.00107
    11  H(1)               0.00000       0.01886       0.00673       0.00629
    12  H(1)               0.00000       0.00134       0.00048       0.00045
    13  H(1)               0.00002       0.09755       0.03481       0.03254
    14  H(1)               0.00000       0.00723       0.00258       0.00241
    15  H(1)               0.00000      -0.00030      -0.00011      -0.00010
    16  H(1)              -0.00002      -0.07022      -0.02505      -0.02342
    17  H(1)               0.00008       0.37599       0.13416       0.12542
    18  C(13)             -0.00271      -3.04716      -1.08730      -1.01642
    19  C(13)             -0.00235      -2.64087      -0.94233      -0.88090
    20  O(17)              0.06429     -38.97094     -13.90580     -12.99931
    21  O(17)             -0.00038       0.22781       0.08129       0.07599
    22  H(1)               0.00003       0.12251       0.04372       0.04087
    23  N(14)              0.06643      21.46502       7.65925       7.15996
    24  C(13)             -0.00220      -2.47799      -0.88421      -0.82657
    25  H(1)              -0.00142      -6.33096      -2.25904      -2.11178
    26  C(13)              0.00014       0.16129       0.05755       0.05380
    27  H(1)               0.00110       4.89466       1.74654       1.63268
    28  H(1)               0.00087       3.88547       1.38643       1.29605
    29  C(13)             -0.00001      -0.01499      -0.00535      -0.00500
    30  H(1)              -0.00007      -0.29922      -0.10677      -0.09981
    31  H(1)              -0.00003      -0.13495      -0.04815      -0.04501
    32  H(1)              -0.00001      -0.03967      -0.01415      -0.01323
    33  H(1)               0.00018       0.80920       0.28874       0.26992
    34  H(1)               0.00028       1.23088       0.43921       0.41058
    35  Cu(63)             0.08557     101.49995      36.21770      33.85674
    36  Cl(35)             0.03111      13.64273       4.86807       4.55073
    37  O(17)              0.00306      -1.85481      -0.66184      -0.61870
    38  O(17)             -0.00007       0.04054       0.01446       0.01352
    39  H(1)               0.00001       0.02631       0.00939       0.00878
    40  H(1)              -0.00008      -0.37435      -0.13358      -0.12487
    41  H(1)               0.00000       0.00328       0.00117       0.00109
    42  H(1)               0.00001       0.02670       0.00953       0.00891
    43  H(1)               0.00000       0.01142       0.00407       0.00381
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.007345      0.002893     -0.010238
     2   Atom        0.003140     -0.001171     -0.001969
     3   Atom        0.001583     -0.000576     -0.001006
     4   Atom        0.001865     -0.000942     -0.000924
     5   Atom        0.002152     -0.000994     -0.001159
     6   Atom        0.003365     -0.001714     -0.001651
     7   Atom        0.001504      0.003746     -0.005250
     8   Atom        0.022361      0.003299     -0.025660
     9   Atom        0.001070     -0.000566     -0.000504
    10   Atom        0.002224     -0.001334     -0.000890
    11   Atom        0.000946     -0.000347     -0.000599
    12   Atom        0.001135     -0.000356     -0.000779
    13   Atom        0.007523     -0.003721     -0.003802
    14   Atom        0.002140     -0.000904     -0.001236
    15   Atom        0.001275     -0.000644     -0.000632
    16   Atom        0.001211     -0.000409     -0.000802
    17   Atom        0.000079      0.001109     -0.001189
    18   Atom        0.011425      0.003297     -0.014722
    19   Atom        0.008759     -0.002132     -0.006627
    20   Atom        0.102809     -0.021866     -0.080942
    21   Atom        0.015949     -0.004520     -0.011429
    22   Atom        0.002887     -0.000436     -0.002451
    23   Atom       -0.002043      0.073839     -0.071796
    24   Atom       -0.002603      0.006531     -0.003927
    25   Atom       -0.006788      0.007715     -0.000927
    26   Atom        0.001019     -0.000335     -0.000684
    27   Atom       -0.002137      0.004649     -0.002511
    28   Atom       -0.005235      0.005229      0.000006
    29   Atom        0.003645     -0.001404     -0.002241
    30   Atom        0.000182      0.000163     -0.000345
    31   Atom        0.001071     -0.001889      0.000817
    32   Atom        0.001646     -0.000032     -0.001614
    33   Atom        0.002580     -0.001091     -0.001488
    34   Atom        0.003025     -0.002077     -0.000948
    35   Atom        1.648536      2.348921     -3.997457
    36   Atom        0.027517      0.065678     -0.093194
    37   Atom       -0.015144     -0.016374      0.031518
    38   Atom        0.000728     -0.001698      0.000970
    39   Atom       -0.005236     -0.005947      0.011183
    40   Atom       -0.003812     -0.006127      0.009940
    41   Atom       -0.000128     -0.000745      0.000873
    42   Atom        0.001045     -0.000883     -0.000161
    43   Atom        0.001963     -0.001412     -0.000551
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.012083     -0.002636     -0.001001
     2   Atom        0.001708     -0.001060     -0.000272
     3   Atom        0.000957      0.000210      0.000111
     4   Atom        0.000232      0.000534      0.000061
     5   Atom       -0.000131     -0.000253      0.000025
     6   Atom        0.000405     -0.001591     -0.000065
     7   Atom        0.003600     -0.001184      0.000560
     8   Atom        0.047079     -0.005341     -0.008110
     9   Atom        0.000081      0.000383      0.000026
    10   Atom        0.000064      0.001381      0.000049
    11   Atom        0.000593      0.000033      0.000015
    12   Atom        0.001098      0.000622      0.000325
    13   Atom       -0.000402     -0.003601      0.000217
    14   Atom       -0.000767     -0.000151      0.000077
    15   Atom       -0.000041     -0.000341      0.000014
    16   Atom        0.001275     -0.000903     -0.000506
    17   Atom        0.001587     -0.000063     -0.000051
    18   Atom       -0.001160      0.005568     -0.002676
    19   Atom       -0.002772      0.003597     -0.000793
    20   Atom        0.125173      0.016876      0.013728
    21   Atom       -0.003310      0.006305     -0.001427
    22   Atom        0.002634      0.000848      0.000360
    23   Atom       -0.116320      0.035218     -0.048072
    24   Atom       -0.005368     -0.001716      0.004037
    25   Atom       -0.006491     -0.001254     -0.015461
    26   Atom       -0.003142     -0.002872      0.002150
    27   Atom       -0.002302     -0.000358      0.001556
    28   Atom       -0.001803     -0.000988      0.007952
    29   Atom       -0.002784     -0.001482      0.000372
    30   Atom       -0.001562     -0.001276      0.001233
    31   Atom       -0.002041     -0.003859      0.001858
    32   Atom       -0.002119     -0.000019      0.000005
    33   Atom       -0.001018     -0.000703      0.000214
    34   Atom       -0.002353      0.004199     -0.001515
    35   Atom       -1.142091      0.284025      0.192984
    36   Atom       -0.210654     -0.118624      0.129593
    37   Atom        0.000024      0.004692      0.001379
    38   Atom       -0.001636      0.003222     -0.001712
    39   Atom        0.000478     -0.003132     -0.001885
    40   Atom       -0.001332      0.006624     -0.002704
    41   Atom       -0.000904      0.001667     -0.001161
    42   Atom       -0.003075      0.003407     -0.002297
    43   Atom        0.000257     -0.001968     -0.000144
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0107    -1.439    -0.514    -0.480  0.2293 -0.1326  0.9643
     1 C(13)  Bbb    -0.0069    -0.930    -0.332    -0.310 -0.5990  0.7617  0.2471
              Bcc     0.0177     2.370     0.846     0.791  0.7673  0.6342 -0.0952
 
              Baa    -0.0022    -0.294    -0.105    -0.098  0.2357 -0.1385  0.9619
     2 C(13)  Bbb    -0.0017    -0.234    -0.084    -0.078 -0.2831  0.9371  0.2043
              Bcc     0.0039     0.528     0.188     0.176  0.9297  0.3205 -0.1817
 
              Baa    -0.0010    -0.139    -0.050    -0.046  0.0355 -0.3055  0.9515
     3 C(13)  Bbb    -0.0009    -0.125    -0.045    -0.042 -0.3614  0.8837  0.2972
              Bcc     0.0020     0.264     0.094     0.088  0.9317  0.3545  0.0790
 
              Baa    -0.0010    -0.138    -0.049    -0.046 -0.1550 -0.2603  0.9530
     4 C(13)  Bbb    -0.0010    -0.128    -0.046    -0.043 -0.1249  0.9621  0.2425
              Bcc     0.0020     0.266     0.095     0.089  0.9800  0.0814  0.1817
 
              Baa    -0.0012    -0.158    -0.056    -0.053  0.0722 -0.0834  0.9939
     5 C(13)  Bbb    -0.0010    -0.134    -0.048    -0.045  0.0477  0.9956  0.0801
              Bcc     0.0022     0.292     0.104     0.097  0.9962 -0.0416 -0.0759
 
              Baa    -0.0021    -0.082    -0.029    -0.027  0.2851 -0.1323  0.9493
     6 N(14)  Bbb    -0.0017    -0.067    -0.024    -0.022 -0.0325  0.9885  0.1475
              Bcc     0.0039     0.149     0.053     0.050  0.9579  0.0729 -0.2776
 
              Baa    -0.0056     0.407     0.145     0.136  0.2340 -0.1474  0.9610
     7 O(17)  Bbb    -0.0008     0.056     0.020     0.019  0.7684 -0.5775 -0.2757
              Bcc     0.0064    -0.463    -0.165    -0.155  0.5956  0.8030 -0.0219
 
              Baa    -0.0361     2.611     0.932     0.871 -0.5840  0.7580  0.2905
     8 O(17)  Bbb    -0.0258     1.864     0.665     0.622  0.2635 -0.1614  0.9511
              Bcc     0.0618    -4.475    -1.597    -1.493  0.7678  0.6320 -0.1054
 
              Baa    -0.0006    -0.317    -0.113    -0.106 -0.2041 -0.2650  0.9424
     9 H(1)   Bbb    -0.0006    -0.303    -0.108    -0.101 -0.1057  0.9630  0.2479
              Bcc     0.0012     0.620     0.221     0.207  0.9732  0.0490  0.2245
 
              Baa    -0.0014    -0.758    -0.270    -0.253 -0.3377 -0.2646  0.9033
    10 H(1)   Bbb    -0.0013    -0.709    -0.253    -0.237 -0.1109  0.9642  0.2410
              Bcc     0.0027     1.467     0.523     0.489  0.9347  0.0188  0.3550
 
              Baa    -0.0006    -0.320    -0.114    -0.107  0.0222 -0.1125  0.9934
    11 H(1)   Bbb    -0.0006    -0.308    -0.110    -0.103 -0.3624  0.9252  0.1129
              Bcc     0.0012     0.628     0.224     0.209  0.9318  0.3625  0.0203
 
              Baa    -0.0010    -0.514    -0.183    -0.171 -0.2928  0.0176  0.9560
    12 H(1)   Bbb    -0.0009    -0.500    -0.178    -0.167 -0.4282  0.8915 -0.1475
              Bcc     0.0019     1.014     0.362     0.338  0.8549  0.4526  0.2535
 
              Baa    -0.0049    -2.592    -0.925    -0.865  0.2757 -0.0855  0.9574
    13 H(1)   Bbb    -0.0037    -1.989    -0.710    -0.664  0.0586  0.9957  0.0720
              Bcc     0.0086     4.582     1.635     1.528  0.9595 -0.0363 -0.2795
 
              Baa    -0.0013    -0.669    -0.239    -0.223 -0.0108 -0.2391  0.9709
    14 H(1)   Bbb    -0.0011    -0.574    -0.205    -0.192  0.2358  0.9430  0.2349
              Bcc     0.0023     1.243     0.444     0.415  0.9717 -0.2315 -0.0462
 
              Baa    -0.0007    -0.369    -0.132    -0.123  0.1660 -0.1443  0.9755
    15 H(1)   Bbb    -0.0006    -0.343    -0.123    -0.115  0.0459  0.9893  0.1385
              Bcc     0.0013     0.712     0.254     0.238  0.9851 -0.0217 -0.1709
 
              Baa    -0.0012    -0.615    -0.220    -0.205  0.1867  0.3129  0.9312
    16 H(1)   Bbb    -0.0011    -0.591    -0.211    -0.197 -0.5256  0.8326 -0.1744
              Bcc     0.0023     1.207     0.431     0.403  0.8300  0.4569 -0.3200
 
              Baa    -0.0012    -0.637    -0.227    -0.213  0.1545 -0.0848  0.9844
    17 H(1)   Bbb    -0.0011    -0.571    -0.204    -0.190  0.7941 -0.5822 -0.1747
              Bcc     0.0023     1.208     0.431     0.403  0.5879  0.8086 -0.0226
 
              Baa    -0.0162    -2.168    -0.773    -0.723 -0.1914  0.1226  0.9738
    18 C(13)  Bbb     0.0033     0.442     0.158     0.147  0.1970  0.9768 -0.0842
              Bcc     0.0129     1.726     0.616     0.576  0.9615 -0.1757  0.2111
 
              Baa    -0.0074    -0.997    -0.356    -0.333 -0.2109  0.0359  0.9769
    19 C(13)  Bbb    -0.0028    -0.375    -0.134    -0.125  0.2292  0.9733  0.0137
              Bcc     0.0102     1.372     0.490     0.458  0.9503 -0.2268  0.2134
 
              Baa    -0.0998     7.223     2.577     2.409 -0.5091  0.8457 -0.1599
    20 O(17)  Bbb    -0.0823     5.952     2.124     1.985 -0.1531  0.0938  0.9837
              Bcc     0.1821   -13.175    -4.701    -4.395  0.8470  0.5253  0.0818
 
              Baa    -0.0129     0.931     0.332     0.311 -0.2035  0.0859  0.9753
    21 O(17)  Bbb    -0.0050     0.363     0.130     0.121  0.1707  0.9840 -0.0511
              Bcc     0.0179    -1.295    -0.462    -0.432  0.9641 -0.1561  0.2149
 
              Baa    -0.0026    -1.379    -0.492    -0.460 -0.1780  0.0535  0.9826
    22 H(1)   Bbb    -0.0019    -1.001    -0.357    -0.334 -0.4617  0.8773 -0.1314
              Bcc     0.0045     2.380     0.849     0.794  0.8690  0.4770  0.1315
 
              Baa    -0.0867    -3.342    -1.193    -1.115  0.7253  0.3477 -0.5942
    23 N(14)  Bbb    -0.0861    -3.321    -1.185    -1.108  0.3849  0.5109  0.7687
              Bcc     0.1728     6.663     2.378     2.223 -0.5708  0.7862 -0.2367
 
              Baa    -0.0053    -0.716    -0.256    -0.239 -0.3034 -0.4269  0.8519
    24 C(13)  Bbb    -0.0050    -0.673    -0.240    -0.225  0.8654  0.2506  0.4338
              Bcc     0.0104     1.390     0.496     0.464 -0.3987  0.8689  0.2934
 
              Baa    -0.0156    -8.321    -2.969    -2.776  0.5112  0.5694  0.6438
    25 H(1)   Bbb    -0.0046    -2.451    -0.874    -0.817  0.8433 -0.1878 -0.5036
              Bcc     0.0202    10.772     3.844     3.593 -0.1658  0.8003 -0.5762
 
              Baa    -0.0029    -0.394    -0.141    -0.131  0.7318  0.5345  0.4230
    26 C(13)  Bbb    -0.0027    -0.358    -0.128    -0.119  0.0366 -0.6505  0.7586
              Bcc     0.0056     0.752     0.268     0.251  0.6806 -0.5396 -0.4956
 
              Baa    -0.0029    -1.572    -0.561    -0.524  0.6732  0.3387 -0.6573
    27 H(1)   Bbb    -0.0027    -1.451    -0.518    -0.484  0.6820  0.0592  0.7289
              Bcc     0.0057     3.023     1.079     1.008 -0.2858  0.9390  0.1912
 
              Baa    -0.0059    -3.152    -1.125    -1.052 -0.5153 -0.5517  0.6558
    28 H(1)   Bbb    -0.0053    -2.845    -1.015    -0.949  0.8481 -0.2186  0.4826
              Bcc     0.0112     5.997     2.140     2.000 -0.1229  0.8049  0.5806
 
              Baa    -0.0029    -0.383    -0.137    -0.128  0.4230  0.6516  0.6297
    29 C(13)  Bbb    -0.0023    -0.313    -0.112    -0.104 -0.1166 -0.6500  0.7509
              Bcc     0.0052     0.696     0.248     0.232  0.8986 -0.3910 -0.1990
 
              Baa    -0.0014    -0.748    -0.267    -0.249  0.7862  0.4609  0.4116
    30 H(1)   Bbb    -0.0013    -0.720    -0.257    -0.240 -0.0217 -0.6450  0.7638
              Bcc     0.0028     1.468     0.524     0.490  0.6175 -0.6095 -0.4972
 
              Baa    -0.0030    -1.590    -0.567    -0.530  0.6944  0.5843  0.4199
    31 H(1)   Bbb    -0.0028    -1.503    -0.536    -0.501 -0.2392  0.7378 -0.6312
              Bcc     0.0058     3.093     1.104     1.032  0.6786 -0.3379 -0.6521
 
              Baa    -0.0016    -0.862    -0.307    -0.287  0.0287  0.0352  0.9990
    32 H(1)   Bbb    -0.0015    -0.785    -0.280    -0.262  0.5613  0.8264 -0.0453
              Bcc     0.0031     1.646     0.588     0.549  0.8271 -0.5620 -0.0040
 
              Baa    -0.0016    -0.861    -0.307    -0.287  0.1266 -0.1554  0.9797
    33 H(1)   Bbb    -0.0014    -0.721    -0.257    -0.240  0.2686  0.9561  0.1170
              Bcc     0.0030     1.582     0.564     0.528  0.9549 -0.2484 -0.1628
 
              Baa    -0.0036    -1.925    -0.687    -0.642 -0.5270  0.0305  0.8493
    34 H(1)   Bbb    -0.0030    -1.590    -0.567    -0.530  0.2766  0.9511  0.1374
              Bcc     0.0066     3.515     1.254     1.173  0.8036 -0.3074  0.5096
 
              Baa    -4.0219  -569.424  -203.185  -189.939 -0.0581 -0.0406  0.9975
    35 Cu(63) Bbb     0.8285   117.307    41.858    39.130  0.8018  0.5933  0.0709
              Bcc     3.1933   452.117   161.327   150.810 -0.5947  0.8039 -0.0019
 
              Baa    -0.1660    -8.688    -3.100    -2.898  0.3649 -0.1793  0.9136
    36 Cl(35) Bbb    -0.1649    -8.630    -3.079    -2.879  0.6917  0.7090 -0.1372
              Bcc     0.3309    17.318     6.180     5.777 -0.6232  0.6820  0.3827
 
              Baa    -0.0164     1.189     0.424     0.397  0.1329  0.9903 -0.0415
    37 O(17)  Bbb    -0.0156     1.128     0.403     0.376  0.9862 -0.1363 -0.0942
              Bcc     0.0320    -2.317    -0.827    -0.773  0.0990  0.0284  0.9947
 
              Baa    -0.0025     0.184     0.066     0.061  0.1955  0.9403  0.2787
    38 O(17)  Bbb    -0.0024     0.172     0.061     0.057  0.7319  0.0493 -0.6797
              Bcc     0.0049    -0.356    -0.127    -0.119  0.6528 -0.3369  0.6785
 
              Baa    -0.0062    -3.308    -1.180    -1.103 -0.3270  0.9440  0.0435
    39 H(1)   Bbb    -0.0058    -3.079    -1.099    -1.027  0.9275  0.3118  0.2060
              Bcc     0.0120     6.387     2.279     2.130 -0.1809 -0.1077  0.9776
 
              Baa    -0.0068    -3.612    -1.289    -1.205  0.6135  0.7810 -0.1168
    40 H(1)   Bbb    -0.0063    -3.368    -1.202    -1.123  0.6971 -0.6050 -0.3848
              Bcc     0.0131     6.980     2.491     2.328  0.3712 -0.1546  0.9156
 
              Baa    -0.0014    -0.746    -0.266    -0.249  0.7375  0.6405 -0.2141
    41 H(1)   Bbb    -0.0013    -0.714    -0.255    -0.238 -0.3888  0.6619  0.6408
              Bcc     0.0027     1.459     0.521     0.487  0.5522 -0.3894  0.7372
 
              Baa    -0.0032    -1.709    -0.610    -0.570  0.7143  0.6135 -0.3368
    42 H(1)   Bbb    -0.0028    -1.507    -0.538    -0.503 -0.1758  0.6231  0.7621
              Bcc     0.0060     3.216     1.148     1.073  0.6774 -0.4852  0.5529
 
              Baa    -0.0016    -0.869    -0.310    -0.290  0.4798  0.0125  0.8773
    43 H(1)   Bbb    -0.0014    -0.764    -0.273    -0.255 -0.0636  0.9978  0.0206
              Bcc     0.0031     1.633     0.583     0.545  0.8751  0.0656 -0.4795
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Aug 31 16:12:04 2022, MaxMem=  1073741824 cpu:        52.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     232
 Leave Link  701 at Wed Aug 31 16:12:24 2022, MaxMem=  1073741824 cpu:       307.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug 31 16:12:25 2022, MaxMem=  1073741824 cpu:         0.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug 31 16:21:24 2022, MaxMem=  1073741824 cpu:      8571.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.11283447D+00 2.64263663D+00-1.20818732D+00
 Polarizability= 2.36502124D+02-6.81891858D+00 2.26278063D+02
                 2.97697694D+00 5.32916527D+00 1.86560830D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000090560   -0.000024487    0.000050483
      2        6          -0.000003445    0.000041124    0.000098536
      3        6          -0.000070612    0.000021121    0.000010695
      4        6          -0.000006142   -0.000008064   -0.000034471
      5        6          -0.000022927   -0.000030590    0.000003558
      6        7          -0.000009427    0.000018810    0.000056027
      7        8          -0.000023977   -0.000048031    0.000011601
      8        8          -0.000047952    0.000061541   -0.000036539
      9        1          -0.000009447   -0.000001591    0.000010026
     10        1           0.000034102    0.000021080    0.000002500
     11        1           0.000011522    0.000001896   -0.000006364
     12        1           0.000041897    0.000049797    0.000068806
     13        1           0.000098640   -0.000010989   -0.000042297
     14        1          -0.000041804   -0.000005382   -0.000024431
     15        1          -0.000006135   -0.000006803   -0.000031181
     16        1          -0.000069957   -0.000047915   -0.000022889
     17        1           0.000060837    0.000026302   -0.000023317
     18        6           0.000131445   -0.000118958   -0.000033903
     19        6          -0.000013010   -0.000038134   -0.000108562
     20        8          -0.000146675    0.000134126    0.000117754
     21        8          -0.000029317    0.000030592   -0.000081743
     22        1           0.000035296   -0.000004773   -0.000024458
     23        7          -0.000112111   -0.000091121    0.000181882
     24        6          -0.000063800   -0.000017469    0.000040787
     25        1           0.000065623   -0.000095975   -0.000050743
     26        6          -0.000055716    0.000080719    0.000047443
     27        1          -0.000016425    0.000005278   -0.000000312
     28        1           0.000003309    0.000066511   -0.000016161
     29        6           0.000022696   -0.000002508    0.000020463
     30        1          -0.000002600   -0.000003635    0.000011980
     31        1           0.000212545    0.000119964    0.000032075
     32        1          -0.000020004   -0.000010945   -0.000003312
     33        1           0.000002093   -0.000008186    0.000017936
     34        1           0.000042697    0.000048520    0.000021350
     35       29          -0.000180136   -0.000109909    0.000040895
     36       17           0.000042726    0.000043709    0.000041056
     37        8           0.000173241    0.000145615   -0.000141024
     38        8          -0.000010223   -0.000049112   -0.000108588
     39        1          -0.000135915   -0.000172925   -0.000068674
     40        1           0.000000837   -0.000000709   -0.000021847
     41        1           0.000020095    0.000000893    0.000007477
     42        1          -0.000042589   -0.000031590    0.000065619
     43        1           0.000050186    0.000022200   -0.000078132
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000212545 RMS     0.000065944
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Wed Aug 31 16:21:25 2022, MaxMem=  1073741824 cpu:        10.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000284476 RMS     0.000057802
 Search for a local minimum.
 Step number   1 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .57802D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00023   0.00071   0.00120   0.00140   0.00241
     Eigenvalues ---    0.00274   0.00295   0.00434   0.00435   0.00524
     Eigenvalues ---    0.00609   0.00745   0.01160   0.01252   0.01325
     Eigenvalues ---    0.01472   0.01509   0.01601   0.01729   0.01824
     Eigenvalues ---    0.01921   0.01984   0.02046   0.02248   0.02376
     Eigenvalues ---    0.02502   0.02772   0.03228   0.03328   0.03572
     Eigenvalues ---    0.03735   0.03795   0.04014   0.04091   0.04204
     Eigenvalues ---    0.04297   0.04383   0.04399   0.04482   0.04511
     Eigenvalues ---    0.04605   0.04749   0.04848   0.04909   0.04986
     Eigenvalues ---    0.05084   0.05102   0.05295   0.05606   0.05649
     Eigenvalues ---    0.05739   0.06380   0.06435   0.06477   0.06700
     Eigenvalues ---    0.06742   0.06864   0.06899   0.07228   0.07403
     Eigenvalues ---    0.07585   0.07863   0.08601   0.08831   0.09329
     Eigenvalues ---    0.09513   0.09922   0.10163   0.10351   0.10432
     Eigenvalues ---    0.10515   0.14319   0.15100   0.15387   0.15857
     Eigenvalues ---    0.16802   0.18487   0.22293   0.22404   0.23825
     Eigenvalues ---    0.23875   0.24717   0.25152   0.25621   0.26089
     Eigenvalues ---    0.26183   0.27905   0.28454   0.28840   0.29889
     Eigenvalues ---    0.30846   0.31375   0.31676   0.32407   0.33887
     Eigenvalues ---    0.35576   0.35881   0.36064   0.36078   0.36227
     Eigenvalues ---    0.36420   0.36757   0.36950   0.36984   0.37035
     Eigenvalues ---    0.37074   0.37163   0.37516   0.37623   0.40526
     Eigenvalues ---    0.46925   0.47385   0.49963   0.50556   0.51320
     Eigenvalues ---    0.55244   0.55265   0.55308   0.57603   0.57769
     Eigenvalues ---    0.75789   0.79617   0.98119
 RFO step:  Lambda=-1.27324255D-04 EMin= 2.34018660D-04
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.07333423 RMS(Int)=  0.00185488
 Iteration  2 RMS(Cart)=  0.00295159 RMS(Int)=  0.00019258
 Iteration  3 RMS(Cart)=  0.00000346 RMS(Int)=  0.00019255
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00019255
 ITry= 1 IFail=0 DXMaxC= 4.05D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85795  -0.00003   0.00000  -0.00032  -0.00032   2.85764
    R2        2.46409  -0.00003   0.00000  -0.00078  -0.00078   2.46331
    R3        2.28248   0.00010   0.00000   0.00035   0.00035   2.28284
    R4        2.92832   0.00004   0.00000  -0.00035  -0.00035   2.92797
    R5        2.83063  -0.00001   0.00000   0.00101   0.00101   2.83163
    R6        2.04758  -0.00003   0.00000   0.00008   0.00008   2.04765
    R7        2.88627   0.00002   0.00000  -0.00021  -0.00021   2.88606
    R8        2.04741   0.00001   0.00000   0.00000   0.00000   2.04741
    R9        2.04711   0.00007   0.00000   0.00005   0.00005   2.04716
   R10        2.86131   0.00004   0.00000   0.00016   0.00016   2.86147
   R11        2.04734   0.00000   0.00000   0.00006   0.00006   2.04740
   R12        2.05246  -0.00003   0.00000   0.00007   0.00007   2.05253
   R13        2.84540  -0.00008   0.00000   0.00031   0.00031   2.84572
   R14        2.04326   0.00001   0.00000  -0.00014  -0.00014   2.04312
   R15        2.04534   0.00001   0.00000   0.00012   0.00012   2.04546
   R16        1.94291  -0.00009   0.00000  -0.00070  -0.00070   1.94221
   R17        1.91582   0.00008   0.00000   0.00014   0.00014   1.91595
   R18        1.81530   0.00007   0.00000   0.00010   0.00010   1.81540
   R19        3.99252   0.00011   0.00000  -0.01120  -0.01120   3.98132
   R20        2.84286  -0.00001   0.00000  -0.00196  -0.00191   2.84095
   R21        2.31100  -0.00018   0.00000  -0.00025   0.00017   2.31117
   R22        2.45425   0.00000   0.00000   0.00053   0.00053   2.45478
   R23        2.80749  -0.00004   0.00000  -0.00067  -0.00146   2.80603
   R24        2.90593   0.00010   0.00000   0.00597   0.00588   2.91181
   R25        2.05240  -0.00002   0.00000  -0.00071  -0.00071   2.05169
   R26        3.82782  -0.00003   0.00000   0.00115   0.00152   3.82935
   R27        1.82143   0.00001   0.00000  -0.00002  -0.00002   1.82141
   R28        2.83554   0.00009   0.00000  -0.00457  -0.00469   2.83085
   R29        1.90748   0.00002   0.00000   0.00092   0.00092   1.90839
   R30        3.83068   0.00000   0.00000  -0.00115  -0.00149   3.82919
   R31        2.86848  -0.00015   0.00000  -0.00319  -0.00289   2.86560
   R32        2.05027   0.00001   0.00000   0.00063   0.00063   2.05090
   R33        2.04273  -0.00002   0.00000  -0.00013  -0.00013   2.04259
   R34        2.88004   0.00010   0.00000   0.00111   0.00138   2.88142
   R35        2.04833   0.00000   0.00000   0.00008   0.00008   2.04841
   R36        2.05494  -0.00006   0.00000  -0.00110  -0.00110   2.05384
   R37        2.05009   0.00000   0.00000  -0.00046  -0.00046   2.04963
   R38        2.04652   0.00001   0.00000   0.00023   0.00023   2.04675
   R39        4.29714  -0.00001   0.00000  -0.00268  -0.00268   4.29447
   R40        4.09340  -0.00024   0.00000  -0.00411  -0.00411   4.08929
   R41        1.80688   0.00012   0.00000   0.00078   0.00078   1.80766
   R42        1.84463  -0.00001   0.00000  -0.00006  -0.00006   1.84457
   R43        3.28104   0.00000   0.00000   0.00246   0.00246   3.28350
   R44        1.80671   0.00001   0.00000  -0.00004  -0.00004   1.80668
   R45        1.81480  -0.00004   0.00000  -0.00042  -0.00042   1.81438
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    A2        2.12638   0.00028   0.00000  -0.00253  -0.00253   2.12386
    A3        2.09648  -0.00008   0.00000  -0.00028  -0.00028   2.09620
    A4        1.98394  -0.00003   0.00000   0.00101   0.00101   1.98495
    A5        1.90534   0.00008   0.00000  -0.00164  -0.00164   1.90370
    A6        1.89489  -0.00004   0.00000   0.00077   0.00076   1.89565
    A7        1.83734   0.00000   0.00000  -0.00013  -0.00013   1.83721
    A8        1.94543   0.00003   0.00000   0.00037   0.00037   1.94580
    A9        1.89430  -0.00005   0.00000  -0.00054  -0.00054   1.89377
   A10        1.82495  -0.00003   0.00000  -0.00044  -0.00044   1.82451
   A11        1.89333   0.00000   0.00000  -0.00048  -0.00048   1.89285
   A12        1.95748   0.00004   0.00000   0.00060   0.00060   1.95808
   A13        1.93709  -0.00001   0.00000  -0.00007  -0.00007   1.93702
   A14        1.96517   0.00001   0.00000   0.00076   0.00076   1.96593
   A15        1.88505  -0.00002   0.00000  -0.00040  -0.00040   1.88465
   A16        1.80458   0.00001   0.00000  -0.00040  -0.00041   1.80418
   A17        1.95456   0.00000   0.00000   0.00008   0.00008   1.95463
   A18        1.94266  -0.00002   0.00000  -0.00005  -0.00005   1.94260
   A19        1.94343  -0.00001   0.00000   0.00011   0.00011   1.94354
   A20        1.92580   0.00003   0.00000  -0.00029  -0.00029   1.92551
   A21        1.89249  -0.00001   0.00000   0.00051   0.00051   1.89300
   A22        1.79447   0.00000   0.00000  -0.00007  -0.00007   1.79440
   A23        2.01380   0.00003   0.00000   0.00012   0.00012   2.01392
   A24        1.96048   0.00000   0.00000   0.00005   0.00005   1.96054
   A25        1.89225  -0.00002   0.00000   0.00004   0.00005   1.89230
   A26        1.87571  -0.00001   0.00000  -0.00051  -0.00051   1.87520
   A27        1.91731   0.00000   0.00000   0.00028   0.00028   1.91759
   A28        1.88609   0.00003   0.00000  -0.00013  -0.00013   1.88596
   A29        1.92810   0.00002   0.00000  -0.00088  -0.00088   1.92721
   A30        1.94451  -0.00002   0.00000  -0.00060  -0.00060   1.94391
   A31        1.90797  -0.00005   0.00000   0.00205   0.00205   1.91002
   A32        1.94915  -0.00001   0.00000   0.00015   0.00015   1.94929
   A33        1.84812   0.00001   0.00000  -0.00054  -0.00054   1.84758
   A34        2.00394  -0.00004   0.00000   0.00117   0.00117   2.00511
   A35        2.14104   0.00001   0.00000   0.00229   0.00170   2.14275
   A36        2.00210  -0.00001   0.00000  -0.00229  -0.00200   2.00010
   A37        2.13987   0.00000   0.00000   0.00004   0.00033   2.14020
   A38        1.89562   0.00001   0.00000   0.00247   0.00203   1.89765
   A39        1.98346   0.00006   0.00000   0.00034   0.00109   1.98455
   A40        1.85229  -0.00004   0.00000   0.00154   0.00148   1.85377
   A41        1.85571  -0.00006   0.00000   0.00065   0.00006   1.85577
   A42        1.93181   0.00001   0.00000   0.00164   0.00195   1.93375
   A43        1.94547   0.00002   0.00000  -0.00639  -0.00637   1.93910
   A44        1.99357   0.00002   0.00000  -0.00090  -0.00128   1.99229
   A45        1.93948  -0.00006   0.00000  -0.00025  -0.00025   1.93923
   A46        1.88410   0.00000   0.00000   0.00043   0.00008   1.88418
   A47        1.90181   0.00002   0.00000   0.00269   0.00297   1.90478
   A48        1.95115  -0.00004   0.00000   0.00253   0.00188   1.95303
   A49        1.89751  -0.00005   0.00000   0.00203   0.00194   1.89945
   A50        2.01075   0.00012   0.00000  -0.00045   0.00035   2.01111
   A51        1.81504  -0.00005   0.00000  -0.00717  -0.00716   1.80789
   A52        1.82087   0.00008   0.00000  -0.00369  -0.00447   1.81639
   A53        1.89797  -0.00007   0.00000   0.00218   0.00226   1.90024
   A54        1.91520   0.00003   0.00000   0.00027   0.00067   1.91587
   A55        1.93404   0.00001   0.00000   0.00090   0.00122   1.93526
   A56        1.98807  -0.00005   0.00000   0.00039   0.00049   1.98856
   A57        1.90465   0.00000   0.00000  -0.00004  -0.00017   1.90447
   A58        1.79810  -0.00007   0.00000   0.00095   0.00096   1.79906
   A59        1.94944   0.00005   0.00000   0.00088   0.00097   1.95041
   A60        1.93709  -0.00013   0.00000  -0.00430  -0.00442   1.93267
   A61        1.96499   0.00001   0.00000  -0.00302  -0.00289   1.96210
   A62        1.93316   0.00015   0.00000   0.00569   0.00555   1.93872
   A63        1.88152  -0.00002   0.00000  -0.00017  -0.00017   1.88135
   A64        1.80157   0.00007   0.00000   0.00713   0.00638   1.80794
   A65        1.89517  -0.00001   0.00000  -0.00125  -0.00115   1.89401
   A66        1.95899  -0.00003   0.00000  -0.00068  -0.00032   1.95867
   A67        1.92912  -0.00006   0.00000  -0.00137  -0.00110   1.92801
   A68        1.99030   0.00003   0.00000  -0.00185  -0.00170   1.98859
   A69        1.88652   0.00001   0.00000  -0.00175  -0.00188   1.88464
   A70        1.53859  -0.00004   0.00000  -0.00099  -0.00081   1.53778
   A71        1.56726   0.00005   0.00000  -0.00203  -0.00219   1.56508
   A72        1.57946   0.00000   0.00000   0.01526   0.01525   1.59471
   A73        1.43696  -0.00001   0.00000   0.00163   0.00114   1.43810
   A74        1.66524   0.00002   0.00000   0.00962   0.01009   1.67533
   A75        1.78523  -0.00005   0.00000  -0.04060  -0.04063   1.74460
   A76        2.80270   0.00002   0.00000   0.00023   0.00014   2.80284
   A77        1.74934   0.00009   0.00000  -0.00852  -0.00841   1.74092
   A78        1.72952  -0.00010   0.00000   0.00849   0.00848   1.73800
   A79        2.06180  -0.00005   0.00000  -0.03155  -0.03181   2.02999
   A80        1.94596  -0.00007   0.00000  -0.00727  -0.00760   1.93836
   A81        1.86185   0.00002   0.00000  -0.00120  -0.00177   1.86008
   A82        2.08943   0.00002   0.00000   0.00508   0.00504   2.09448
   A83        1.76255  -0.00001   0.00000   0.00875   0.00870   1.77124
   A84        1.86512  -0.00001   0.00000   0.00046   0.00037   1.86549
   A85        3.17449   0.00009   0.00000   0.02440   0.02440   3.19890
   A86        2.97554  -0.00004   0.00000   0.00064   0.00033   2.97588
   A87        3.00667   0.00010   0.00000  -0.00520  -0.00520   3.00147
   A88        3.09334  -0.00025   0.00000  -0.00441  -0.00441   3.08893
   A89        2.94347   0.00007   0.00000   0.02473   0.02481   2.96828
   A90        3.31257   0.00014   0.00000   0.00472   0.00471   3.31728
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    D2       -3.01225   0.00005   0.00000   0.00212   0.00212  -3.01012
    D3       -0.95010   0.00001   0.00000   0.00098   0.00099  -0.94912
    D4       -1.90193  -0.00003   0.00000   0.00298   0.00298  -1.89895
    D5        0.14333   0.00001   0.00000   0.00233   0.00233   0.14566
    D6        2.20547  -0.00003   0.00000   0.00120   0.00120   2.20666
    D7        0.04227  -0.00001   0.00000   0.00316   0.00316   0.04542
    D8       -3.11306   0.00003   0.00000   0.00293   0.00293  -3.11013
    D9       -2.74883   0.00001   0.00000  -0.00652  -0.00652  -2.75535
   D10        0.05533   0.00002   0.00000  -0.00593  -0.00600   0.04933
   D11        1.78492  -0.00008   0.00000   0.00293   0.00298   1.78790
   D12        0.41075   0.00004   0.00000  -0.01857  -0.01856   0.39218
   D13       -3.06828   0.00005   0.00000  -0.01798  -0.01804  -3.08632
   D14       -1.33869  -0.00005   0.00000  -0.00912  -0.00906  -1.34776
   D15        1.81877   0.00007   0.00000  -0.00577  -0.00577   1.81300
   D16       -2.39640   0.00004   0.00000  -0.00631  -0.00631  -2.40270
   D17       -0.31583   0.00004   0.00000  -0.00675  -0.00675  -0.32258
   D18       -0.26563  -0.00002   0.00000  -0.00423  -0.00423  -0.26986
   D19        1.80239  -0.00005   0.00000  -0.00477  -0.00477   1.79762
   D20       -2.40023  -0.00004   0.00000  -0.00521  -0.00521  -2.40544
   D21       -2.31605   0.00002   0.00000  -0.00371  -0.00371  -2.31976
   D22       -0.24804   0.00000   0.00000  -0.00424  -0.00424  -0.25228
   D23        1.83253   0.00000   0.00000  -0.00469  -0.00469   1.82785
   D24       -2.30613   0.00001   0.00000   0.00340   0.00340  -2.30272
   D25       -0.21957  -0.00002   0.00000   0.00531   0.00531  -0.21426
   D26        1.82957   0.00000   0.00000   0.00370   0.00370   1.83327
   D27       -0.17020   0.00002   0.00000   0.00363   0.00363  -0.16657
   D28        1.91636   0.00000   0.00000   0.00554   0.00554   1.92189
   D29       -2.31769   0.00002   0.00000   0.00393   0.00393  -2.31376
   D30        1.91455   0.00004   0.00000   0.00372   0.00372   1.91827
   D31       -2.28207   0.00001   0.00000   0.00563   0.00563  -2.27645
   D32       -0.23294   0.00003   0.00000   0.00402   0.00402  -0.22892
   D33        0.59787   0.00000   0.00000   0.00337   0.00337   0.60123
   D34        2.69199  -0.00001   0.00000   0.00329   0.00329   2.69528
   D35       -1.46948  -0.00003   0.00000   0.00396   0.00396  -1.46552
   D36       -1.44016   0.00002   0.00000   0.00421   0.00421  -1.43595
   D37        0.65396   0.00001   0.00000   0.00414   0.00414   0.65810
   D38        2.77568  -0.00001   0.00000   0.00481   0.00481   2.78048
   D39        2.72743   0.00004   0.00000   0.00425   0.00425   2.73167
   D40       -1.46163   0.00003   0.00000   0.00417   0.00417  -1.45746
   D41        0.66008   0.00001   0.00000   0.00484   0.00484   0.66492
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   D43       -2.75364   0.00002   0.00000  -0.00125  -0.00124  -2.75488
   D44        1.31372  -0.00001   0.00000  -0.00180  -0.00180   1.31193
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   D48        1.38159   0.00000   0.00000  -0.00161  -0.00161   1.37999
   D49       -0.67461   0.00002   0.00000  -0.00167  -0.00167  -0.67628
   D50       -2.89044  -0.00001   0.00000  -0.00222  -0.00222  -2.89266
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   D52       -1.55687  -0.00004   0.00000  -0.00172  -0.00172  -1.55859
   D53        2.68702  -0.00002   0.00000  -0.00242  -0.00242   2.68460
   D54        2.68250   0.00000   0.00000  -0.00155  -0.00155   2.68096
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   D57       -1.52915  -0.00001   0.00000  -0.00147  -0.00147  -1.53062
   D58        2.65481  -0.00003   0.00000  -0.00152  -0.00152   2.65329
   D59        0.61552  -0.00001   0.00000  -0.00222  -0.00222   0.61330
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   D63        3.07666   0.00004   0.00000   0.04325   0.04310   3.11976
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   D73        0.02367  -0.00006   0.00000  -0.06812  -0.06810  -0.04443
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   D81       -0.48881   0.00003   0.00000   0.05862   0.05832  -0.43049
   D82       -0.42223   0.00008   0.00000   0.05690   0.05700  -0.36523
   D83        1.62553   0.00003   0.00000   0.05835   0.05842   1.68395
   D84       -2.57313   0.00002   0.00000   0.05493   0.05513  -2.51801
   D85       -2.52899   0.00009   0.00000   0.05817   0.05823  -2.47075
   D86       -0.48123   0.00004   0.00000   0.05962   0.05966  -0.42158
   D87        1.60329   0.00003   0.00000   0.05620   0.05636   1.65966
   D88        0.04611   0.00003   0.00000  -0.03537  -0.03547   0.01065
   D89       -2.75663   0.00001   0.00000  -0.03414  -0.03431  -2.79094
   D90        1.77160   0.00012   0.00000  -0.03965  -0.03960   1.73200
   D91        0.38767   0.00006   0.00000   0.05283   0.05275   0.44042
   D92       -1.67688   0.00004   0.00000   0.05270   0.05261  -1.62427
   D93        2.52415   0.00006   0.00000   0.05127   0.05106   2.57521
   D94        2.44832   0.00005   0.00000   0.05738   0.05740   2.50572
   D95        0.38377   0.00003   0.00000   0.05725   0.05726   0.44103
   D96       -1.69838   0.00005   0.00000   0.05582   0.05571  -1.64268
   D97       -1.80655   0.00003   0.00000   0.04946   0.04992  -1.75663
   D98        2.41208   0.00001   0.00000   0.04932   0.04978   2.46186
   D99        0.32993   0.00003   0.00000   0.04790   0.04823   0.37816
   D100       2.85405   0.00005   0.00000   0.08300   0.08311   2.93716
   D101      -0.08943  -0.00002   0.00000   0.05827   0.05830  -0.03113
   D102       1.38547   0.00000   0.00000   0.09204   0.09209   1.47756
   D103      -1.85535   0.00004   0.00000   0.09861   0.09872  -1.75663
   D104      -1.26990   0.00011   0.00000   0.08533   0.08508  -1.18483
   D105       2.06981   0.00003   0.00000   0.06060   0.06027   2.13008
   D106      -2.73848   0.00006   0.00000   0.09437   0.09405  -2.64442
   D107       0.30389   0.00010   0.00000   0.10094   0.10068   0.40458
   D108       0.80484   0.00008   0.00000   0.08274   0.08284   0.88768
   D109      -2.13864   0.00001   0.00000   0.05801   0.05803  -2.08061
   D110      -0.66374   0.00003   0.00000   0.09179   0.09182  -0.57192
   D111       2.37863   0.00007   0.00000   0.09835   0.09845   2.47708
   D112      -0.64606   0.00002   0.00000  -0.01596  -0.01564  -0.66170
   D113      -2.75936   0.00003   0.00000  -0.01338  -0.01328  -2.77263
   D114       1.42360   0.00010   0.00000  -0.01080  -0.01070   1.41290
   D115       1.39366  -0.00001   0.00000  -0.01503  -0.01489   1.37877
   D116      -0.71964   0.00000   0.00000  -0.01245  -0.01253  -0.73216
   D117      -2.81986   0.00007   0.00000  -0.00987  -0.00995  -2.82981
   D118      -2.73401  -0.00004   0.00000  -0.01409  -0.01380  -2.74781
   D119       1.43587  -0.00003   0.00000  -0.01150  -0.01143   1.42444
   D120      -0.66435   0.00004   0.00000  -0.00893  -0.00886  -0.67321
   D121       0.65399  -0.00005   0.00000  -0.02447  -0.02474   0.62926
   D122      -1.36971  -0.00004   0.00000  -0.02620  -0.02630  -1.39601
   D123       2.78401  -0.00003   0.00000  -0.02153  -0.02178   2.76223
   D124       2.75666  -0.00003   0.00000  -0.02439  -0.02446   2.73220
   D125       0.73296  -0.00002   0.00000  -0.02611  -0.02602   0.70693
   D126      -1.39650   0.00000   0.00000  -0.02145  -0.02151  -1.41801
   D127      -1.41841   0.00006   0.00000  -0.02265  -0.02273  -1.44114
   D128       2.84107   0.00007   0.00000  -0.02438  -0.02430   2.81678
   D129       0.71161   0.00008   0.00000  -0.01972  -0.01978   0.69183
   D130       2.88395  -0.00002   0.00000   0.07691   0.07678   2.96073
   D131      -1.23369  -0.00009   0.00000   0.04219   0.04229  -1.19140
   D132      -0.12684   0.00002   0.00000   0.08169   0.08172  -0.04512
   D133       2.03871  -0.00006   0.00000   0.04697   0.04723   2.08593
   D134       1.34432   0.00002   0.00000   0.07520   0.07501   1.41934
   D135      -2.77332  -0.00005   0.00000   0.04048   0.04052  -2.73280
   D136      -1.83063   0.00004   0.00000   0.07737   0.07721  -1.75342
   D137       0.33492  -0.00004   0.00000   0.04265   0.04271   0.37763
   D138      -2.47573   0.00006   0.00000  -0.05074  -0.05074  -2.52647
   D139      -0.46002   0.00001   0.00000  -0.04062  -0.04056  -0.50057
   D140      -0.23821  -0.00010   0.00000  -0.10175  -0.10182  -0.34002
   D141       1.77750  -0.00014   0.00000  -0.09163  -0.09163   1.68587
         Item               Value     Threshold  Converged?
 Maximum Force            0.000284     0.000450     YES
 RMS     Force            0.000058     0.000300     YES
 Maximum Displacement     0.404724     0.001800     NO 
 RMS     Displacement     0.073663     0.001200     NO 
 Predicted change in Energy=-8.104269D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug 31 16:21:27 2022, MaxMem=  1073741824 cpu:        15.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.801813    1.623833   -0.483700
      2          6           0        3.217119    1.248454   -0.861503
      3          6           0        4.224516    1.354974    0.310886
      4          6           0        4.467380   -0.090435    0.740143
      5          6           0        4.390306   -0.860010   -0.561662
      6          7           0        3.247421   -0.190571   -1.278155
      7          8           0        1.542182    2.876901   -0.235525
      8          8           0        0.927511    0.794901   -0.395428
      9          1           0        5.432665   -0.215635    1.215949
     10          1           0        3.698509   -0.432650    1.426767
     11          1           0        5.136088    1.807836   -0.060335
     12          1           0        3.849087    1.972230    1.118112
     13          1           0        2.366265   -0.655584   -1.025880
     14          1           0        4.163348   -1.912677   -0.465136
     15          1           0        5.275949   -0.728880   -1.169982
     16          1           0        3.523089    1.857006   -1.704222
     17          1           0        2.284585    3.474835   -0.354661
     18          6           0       -3.408387   -0.868969   -0.656768
     19          6           0       -3.334268    0.629609   -0.750981
     20          8           0       -2.426614   -1.568703   -0.451189
     21          8           0       -4.596757   -1.363604   -0.831553
     22          1           0       -4.583945   -2.325750   -0.775743
     23          7           0       -1.933283    1.054221   -0.502319
     24          6           0       -1.945216    2.056757    0.610718
     25          1           0       -1.568393    1.495214   -1.334326
     26          6           0       -3.205045    1.729129    1.388527
     27          1           0       -2.001655    3.053438    0.184931
     28          1           0       -1.037009    1.970340    1.190391
     29          6           0       -4.200096    1.359602    0.293867
     30          1           0       -3.539507    2.570625    1.984354
     31          1           0       -3.035319    0.892493    2.061179
     32          1           0       -4.610716    2.253543   -0.162923
     33          1           0       -5.026614    0.750453    0.638672
     34          1           0       -3.641179    0.885436   -1.760497
     35         29           0       -0.701319   -0.530361   -0.224227
     36         17           0        0.685436   -2.272685   -0.677692
     37          8           0       -0.558666   -0.509034    1.934919
     38          8           0        1.769610   -1.792378    2.394795
     39          1           0       -1.281316   -0.915952    2.411607
     40          1           0        0.257773   -0.950652    2.236878
     41          1           0        1.920460   -2.367961    3.143116
     42          1           0        1.761331   -2.348681    1.612297
     43          1           0        3.330888   -0.282293   -2.284420
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512196   0.000000
     3  C    2.563815   1.549417   0.000000
     4  C    3.397317   2.433321   1.527237   0.000000
     5  C    3.588294   2.431439   2.386416   1.514227   0.000000
     6  N    2.452143   1.498436   2.422493   2.360478   1.505888
     7  O    1.303525   2.418492   3.132052   4.279463   4.709850
     8  O    1.208025   2.380176   3.418012   3.821520   3.841525
     9  H    4.410844   3.371648   2.178434   1.083440   2.159081
    10  H    3.387693   2.879936   2.171975   1.086152   2.148271
    11  H    3.366079   2.153421   1.083445   2.165957   2.815124
    12  H    2.622692   2.200480   1.083313   2.186260   3.337086
    13  H    2.410044   2.091969   3.046701   2.802306   2.086632
    14  H    4.252541   3.323434   3.359091   2.205833   1.081173
    15  H    4.251573   2.871201   2.764223   2.170248   1.082410
    16  H    2.122931   1.083572   2.191961   3.264833   3.072407
    17  H    1.917271   2.466431   2.949593   4.321383   4.823671
    18  C    5.778425   6.958643   8.008963   8.036491   7.799278
    19  C    5.238248   6.581477   7.667394   7.975439   7.869171
    20  O    5.298390   6.321111   7.305216   7.150644   6.854550
    21  O    7.070183   8.238956   9.301113   9.287076   9.005207
    22  H    7.514147   8.581310   9.608199   9.445689   9.095681
    23  N    3.778325   5.166563   6.218540   6.619852   6.607237
    24  C    3.927518   5.428673   6.216752   6.763770   7.072543
    25  H    3.478274   4.815140   6.023635   6.576341   6.453695
    26  C    5.346489   6.821867   7.516628   7.911848   8.258102
    27  H    4.117913   5.620373   6.454910   7.213919   7.531909
    28  H    3.313843   4.777969   5.369903   5.894728   6.366814
    29  C    6.057832   7.507483   8.424630   8.799256   8.913676
    30  H    5.959648   7.449767   8.034822   8.528749   9.007408
    31  H    5.514446   6.910988   7.482154   7.681262   8.067867
    32  H    6.451353   7.922955   8.893439   9.419214   9.532660
    33  H    6.974949   8.393906   9.276653   9.531700   9.628747
    34  H    5.639291   6.926487   8.147408   8.541327   8.305935
    35  Cu   3.312634   4.350225   5.301385   5.276267   5.113431
    36  Cl   4.057929   4.340694   5.163554   4.590814   3.966759
    37  O    3.996336   5.016502   5.384315   5.183035   5.554136
    38  O    4.467356   4.684594   4.502784   3.593389   4.059310
    39  H    4.933456   5.969406   6.315403   6.043407   6.403964
    40  H    4.051368   4.815990   4.975984   4.549833   4.991781
    41  H    5.394654   5.549482   5.214446   4.177105   4.701004
    42  H    4.491738   4.601998   4.634438   3.630844   3.722063
    43  H    3.035455   2.093042   3.196064   3.236728   2.103335
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.661189   0.000000
     8  O    2.670644   2.176721   0.000000
     9  H    3.316094   5.177492   4.890208   0.000000
    10  H    2.752941   4.285568   3.536341   1.760352   0.000000
    11  H    3.007288   3.753633   4.341710   2.410662   3.049243
    12  H    3.283566   2.823575   3.494641   2.702600   2.429278
    13  H    1.027772   3.712442   2.138080   3.823894   2.800010
    14  H    2.113190   5.464732   4.219772   2.705026   2.446601
    15  H    2.101524   5.274077   4.672339   2.445536   3.052732
    16  H    2.109525   2.668567   3.094839   4.058290   3.882832
    17  H    3.900653   0.960667   3.004224   5.098706   4.521185
    18  C    6.719086   6.222308   4.651534   9.060801   7.418859
    19  C    6.653513   5.394050   4.279778   9.024542   7.438476
    20  O    5.897270   5.963325   4.103643   8.147295   6.506494
    21  O    7.943966   7.484899   5.947007  10.300457   8.647435
    22  H    8.132755   8.055362   6.345018  10.428418   8.776897
    23  N    5.384340   3.933471   2.874511   7.669562   6.135898
    24  C    5.965049   3.681129   3.295023   7.743592   6.222116
    25  H    5.102655   3.576604   2.757082   7.644980   6.251444
    26  C    7.240909   5.146950   4.597098   8.855616   7.234212
    27  H    6.341689   3.573056   3.744039   8.186511   6.796090
    28  H    5.396257   3.083393   2.784927   6.829043   5.315578
    29  C    7.767869   5.962902   5.204457   9.804167   8.178239
    30  H    8.020634   5.553849   5.363844   9.426218   7.856173
    31  H    7.197013   5.492380   4.663525   8.581907   6.892237
    32  H    8.304682   6.184820   5.731811  10.433966   8.876146
    33  H    8.545139   6.959531   6.043422  10.519653   8.840170
    34  H    6.988795   5.758360   4.769124   9.612817   8.109687
    35  Cu   4.101069   4.079566   2.106826   6.308639   4.700406
    36  Cl   3.355521   5.239061   3.090041   5.509403   4.110120
    37  O    4.991148   4.537505   3.056058   6.041445   4.288076
    38  O    4.270863   5.363998   3.897241   4.158578   2.550802
    39  H    5.886423   5.418965   3.960477   6.855478   5.099230
    40  H    4.676663   4.734200   3.228706   5.325604   3.572572
    41  H    5.103870   6.250351   4.848808   4.547754   3.138907
    42  H    3.901361   5.546998   3.822084   4.264467   2.730981
    43  H    1.013878   4.168687   3.241119   4.083441   3.732380
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.752751   0.000000
    13  H    3.830488   3.701469   0.000000
    14  H    3.866821   4.206892   2.263676   0.000000
    15  H    2.772329   3.816714   2.914172   1.770893   0.000000
    16  H    2.303595   2.843435   2.848069   4.019425   3.169344
    17  H    3.316110   2.621937   4.185400   5.706772   5.223431
    18  C    8.973799   7.993344   5.790369   7.645732   8.700615
    19  C    8.579752   7.542992   5.850073   7.922069   8.726791
    20  O    8.291456   7.374642   4.912814   6.598948   7.781481
    21  O   10.265529   9.287695   7.001623   8.784941   9.898875
    22  H   10.586661   9.652738   7.152443   8.762548   9.996146
    23  N    7.123152   6.074894   4.656571   6.780323   7.456423
    24  C    7.117384   5.817091   5.350151   7.363996   7.942034
    25  H    6.831607   5.965827   4.494730   6.724736   7.198515
    26  C    8.466399   7.063498   6.523474   8.425678   9.193206
    27  H    7.249763   6.022543   5.856760   7.943058   8.312957
    28  H    6.300623   4.886631   4.836280   6.697933   7.260206
    29  C    9.353647   8.114434   6.994269   9.012829   9.813258
    30  H    8.945869   7.463229   7.372115   9.243051   9.927177
    31  H    8.491795   7.032088   6.411208   8.128472   9.063467
    32  H    9.757529   8.560868   7.608283   9.717661  10.375700
    33  H   10.241445   8.972217   7.707290   9.631514  10.564206
    34  H    8.987870   8.097630   6.245301   8.391546   9.081294
    35  Cu   6.290417   5.363863   3.173073   5.062985   6.054881
    36  Cl   6.069604   5.590430   2.358270   3.502951   4.868110
    37  O    6.463680   5.123684   4.164496   5.479772   6.612978
    38  O    5.506576   4.486248   3.653672   3.731443   5.112052
    39  H    7.396796   6.027915   5.018860   6.238067   7.473988
    40  H    6.056765   4.763656   3.895946   4.845605   6.069429
    41  H    6.167629   5.163090   4.528963   4.272858   5.705147
    42  H    5.609218   4.824232   3.192570   3.205545   4.766274
    43  H    3.545976   4.114442   1.629039   2.580879   2.285754
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.443886   0.000000
    18  C    7.521532   7.167275   0.000000
    19  C    7.031252   6.310616   1.503365   0.000000
    20  O    6.978863   6.902318   1.223016   2.397142   0.000000
    21  O    8.778711   8.425603   1.299014   2.360778   2.212750
    22  H    9.169597   9.000045   1.875715   3.208809   2.309228
    23  N    5.644557   4.865345   2.428672   1.484886   2.669405
    24  C    5.941482   4.564441   3.508171   2.412559   3.808327
    25  H    5.117704   4.441180   3.071485   2.051311   3.302130
    26  C    7.406027   6.018491   3.312808   2.408970   3.855672
    27  H    5.960130   4.340575   4.251191   2.920057   4.685022
    28  H    5.402418   3.960262   4.134865   3.293005   4.141330
    29  C    7.992956   6.851706   2.548929   1.540862   3.503615
    30  H    7.999694   6.341028   4.338609   3.360316   4.929954
    31  H    7.623729   6.387969   3.260240   2.840197   3.569313
    32  H    8.288041   7.005247   3.382241   2.147625   4.411685
    33  H    8.933701   7.865278   2.630466   2.193119   3.650518
    34  H    7.230066   6.617858   2.085748   1.085709   3.035170
    35  Cu   5.073019   4.997422   2.762239   2.924965   2.026403
    36  Cl   5.114722   5.974581   4.327844   4.958497   3.198710
    37  O    5.958373   5.403468   3.868760   4.026727   3.210240
    38  O    5.761478   5.963912   6.080820   6.466181   5.075229
    39  H    6.907361   6.296578   3.733841   4.074964   3.151729
    40  H    5.837593   5.514434   4.671251   4.932269   3.848847
    41  H    6.626873   6.819479   6.714366   7.194552   5.696919
    42  H    5.638341   6.168960   5.836453   6.357705   4.733415
    43  H    2.224898   4.351406   6.957820   6.899804   6.177735
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.963849   0.000000
    23  N    3.612253   4.304066   0.000000
    24  C    4.561764   5.300145   1.498023   0.000000
    25  H    4.194832   4.899524   1.009878   2.059253   0.000000
    26  C    4.053470   4.798695   2.376590   1.516409   3.185479
    27  H    5.222840   6.043739   2.115149   1.085289   2.218991
    28  H    5.279702   5.907862   2.123170   1.080893   2.623415
    29  C    2.973174   3.856583   2.421902   2.381365   3.097622
    30  H    4.952300   5.716947   3.326107   2.166264   4.006924
    31  H    3.986974   4.561081   2.795025   2.155846   3.747612
    32  H    3.678452   4.620194   2.953339   2.782469   3.347085
    33  H    2.610665   3.414608   3.311017   3.346972   4.050516
    34  H    2.614239   3.488591   2.128006   3.141806   2.202248
    35  Cu   4.029588   4.313048   2.026320   2.989581   2.467202
    36  Cl   5.362058   5.270560   4.237540   5.227275   4.439366
    37  O    4.968887   5.181797   3.205226   3.203017   3.965416
    38  O    7.150091   7.120706   5.496163   5.639034   5.988060
    39  H    4.659467   4.801468   3.577375   3.538498   4.464095
    40  H    5.757800   5.865920   4.040228   4.067194   4.697940
    41  H    7.699406   7.593848   6.312833   6.398017   6.866127
    42  H    6.882446   6.779807   5.449910   5.843761   5.877514
    43  H    8.131889   8.312425   5.716087   6.456800   5.297656
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.156522   0.000000
    28  H    2.190393   1.764822   0.000000
    29  C    1.524780   2.777424   3.343931   0.000000
    30  H    1.083970   2.415786   2.693180   2.181903   0.000000
    31  H    1.086843   3.042770   2.431722   2.167553   1.753920
    32  H    2.158221   2.751006   3.831846   1.084618   2.420502
    33  H    2.199591   3.828837   4.208262   1.083091   2.708390
    34  H    3.289131   3.342599   4.082458   2.181200   4.107811
    35  Cu   3.738304   3.834306   2.892635   4.010215   4.748606
    36  Cl   5.951438   6.027617   4.945686   6.164889   6.956600
    37  O    3.508738   4.223255   2.632571   4.409633   4.286276
    38  O    6.177441   6.525939   4.846209   7.070096   6.884111
    39  H    3.426935   4.607932   3.143522   4.264065   4.175906
    40  H    4.460049   5.034704   3.362111   5.383787   5.184834
    41  H    6.792314   7.316107   5.601840   7.711948   7.452758
    42  H    6.429891   6.736493   5.163589   7.143405   7.241332
    43  H    7.762396   6.757279   6.018903   8.127675   8.576941
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.046467   0.000000
    33  H    2.451317   1.753512   0.000000
    34  H    3.869408   2.316022   2.773744   0.000000
    35  Cu   3.563026   4.799715   4.592739   3.606575   0.000000
    36  Cl   5.600337   6.985767   6.595429   5.464960   2.272534
    37  O    2.848514   5.334031   4.819660   5.010243   2.163959
    38  O    5.514270   7.976212   7.465830   7.328968   3.815423
    39  H    2.543580   5.268663   4.466258   5.120587   2.726298
    40  H    3.777898   6.303023   5.776917   5.878100   2.674611
    41  H    6.030000   8.657046   8.016145   8.097027   4.646450
    42  H    5.806424   8.058216   7.525209   7.142994   3.569840
    43  H    7.796983   8.602342   8.913970   7.088569   4.534823
                   36         37         38         39         40
    36  Cl   0.000000
    37  O    3.388804   0.000000
    38  O    3.293373   2.698023   0.000000
    39  H    3.905458   0.956575   3.174358   0.000000
    40  H    3.228836   0.976104   1.737553   1.549364   0.000000
    41  H    4.016582   3.325870   0.956052   3.590933   2.365282
    42  H    2.531279   2.978384   0.960128   3.456777   2.145990
    43  H    3.679898   5.743071   5.158779   6.612610   5.507529
                   41         42         43
    41  H    0.000000
    42  H    1.539188   0.000000
    43  H    5.983098   4.681653   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.44D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.819106    1.612178   -0.499228
      2          6           0        3.230844    1.221517   -0.874884
      3          6           0        4.242194    1.339753    0.292970
      4          6           0        4.476713   -0.100314    0.744258
      5          6           0        4.390927   -0.889720   -0.545067
      6          7           0        3.250487   -0.224047   -1.268927
      7          8           0        1.568443    2.870687   -0.270099
      8          8           0        0.939605    0.790559   -0.395577
      9          1           0        5.442477   -0.224429    1.219377
     10          1           0        3.707522   -0.426583    1.438246
     11          1           0        5.155693    1.780662   -0.087778
     12          1           0        3.873102    1.972097    1.091394
     13          1           0        2.366990   -0.679176   -1.006999
     14          1           0        4.157299   -1.939210   -0.431384
     15          1           0        5.275713   -0.774050   -1.157754
     16          1           0        3.538467    1.814707   -1.727892
     17          1           0        2.314439    3.461732   -0.400623
     18          6           0       -3.407890   -0.848379   -0.619049
     19          6           0       -3.324149    0.648008   -0.737023
     20          8           0       -2.430185   -1.551302   -0.405127
     21          8           0       -4.599982   -1.337797   -0.782834
     22          1           0       -4.593363   -2.299011   -0.711930
     23          7           0       -1.919703    1.067161   -0.498840
     24          6           0       -1.921913    2.087120    0.598316
     25          1           0       -1.554237    1.492593   -1.338659
     26          6           0       -3.181699    1.780128    1.384568
     27          1           0       -1.972964    3.077340    0.157056
     28          1           0       -1.012680    2.003792    1.176833
     29          6           0       -4.182219    1.400063    0.298537
     30          1           0       -3.508936    2.633085    1.967981
     31          1           0       -3.015618    0.953056    2.069839
     32          1           0       -4.588207    2.289423   -0.171154
     33          1           0       -5.011772    0.801909    0.655102
     34          1           0       -3.632184    0.889973   -1.749610
     35         29           0       -0.697449   -0.521002   -0.199169
     36         17           0        0.676507   -2.279408   -0.628896
     37          8           0       -0.548629   -0.466699    1.958983
     38          8           0        1.772404   -1.758092    2.432728
     39          1           0       -1.272613   -0.861268    2.443955
     40          1           0        0.265719   -0.908930    2.265655
     41          1           0        1.921543   -2.322835    3.189603
     42          1           0        1.758269   -2.326555    1.659103
     43          1           0        3.330536   -0.332122   -2.273845
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4625141      0.1739913      0.1516506
 Leave Link  202 at Wed Aug 31 16:21:29 2022, MaxMem=  1073741824 cpu:         1.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2573.5742517259 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3023
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.31D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     219
 GePol: Fraction of low-weight points (<1% of avg)   =       7.24%
 GePol: Cavity surface area                          =    386.339 Ang**2
 GePol: Cavity volume                                =    427.989 Ang**3
 Leave Link  301 at Wed Aug 31 16:21:30 2022, MaxMem=  1073741824 cpu:         3.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.15D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.54D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   546   546   547   547   548 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Wed Aug 31 16:21:31 2022, MaxMem=  1073741824 cpu:        19.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug 31 16:21:32 2022, MaxMem=  1073741824 cpu:         2.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-32495.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999977    0.005685   -0.000485    0.003624 Ang=   0.77 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.16746477494    
 Leave Link  401 at Wed Aug 31 16:21:43 2022, MaxMem=  1073741824 cpu:       149.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    27415587.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   3012.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.75D-15 for   2510   1499.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.55D-15 for    182.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.07D-11 for   2247   2238.
 E= -3055.55987414700    
 DIIS: error= 7.44D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.55987414700     IErMin= 1 ErrMin= 7.44D-03
 ErrMax= 7.44D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-01 BMatP= 1.45D-01
 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.44D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.490 Goal=   None    Shift=    0.000
 Gap=     0.489 Goal=   None    Shift=    0.000
 GapD=    0.489 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.26D-03 MaxDP=7.33D-01              OVMax= 2.53D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.26D-03    CP:  1.00D+00
 E= -3055.57748142195     Delta-E=       -0.017607274947 Rises=F Damp=F
 DIIS: error= 4.27D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.57748142195     IErMin= 2 ErrMin= 4.27D-04
 ErrMax= 4.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-03 BMatP= 1.45D-01
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.27D-03
 Coeff-Com: -0.346D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.344D-01 0.103D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.89D-04 MaxDP=4.47D-02 DE=-1.76D-02 OVMax= 5.54D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.64D-04    CP:  1.00D+00  1.06D+00
 E= -3055.57803889849     Delta-E=       -0.000557476541 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57803889849     IErMin= 3 ErrMin= 1.01D-04
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-04 BMatP= 1.12D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
 Coeff-Com: -0.964D-02 0.123D+00 0.887D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.963D-02 0.123D+00 0.887D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.01D-04 MaxDP=6.22D-02 DE=-5.57D-04 OVMax= 1.44D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.13D-04    CP:  1.00D+00  1.08D+00  9.96D-01
 E= -3055.57806338353     Delta-E=       -0.000024485040 Rises=F Damp=F
 DIIS: error= 9.90D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57806338353     IErMin= 4 ErrMin= 9.90D-05
 ErrMax= 9.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.56D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.281D-03-0.101D+00 0.480D+00 0.621D+00
 Coeff:      0.281D-03-0.101D+00 0.480D+00 0.621D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.70D-04 MaxDP=4.57D-02 DE=-2.45D-05 OVMax= 8.64D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.25D-05    CP:  1.00D+00  1.08D+00  1.08D+00  8.28D-01
 E= -3055.57808473093     Delta-E=       -0.000021347400 Rises=F Damp=F
 DIIS: error= 1.54D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57808473093     IErMin= 5 ErrMin= 1.54D-05
 ErrMax= 1.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-06 BMatP= 1.10D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.389D-03-0.495D-01 0.192D+00 0.283D+00 0.574D+00
 Coeff:      0.389D-03-0.495D-01 0.192D+00 0.283D+00 0.574D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.37D-05 MaxDP=1.18D-02 DE=-2.13D-05 OVMax= 1.48D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.03D-05    CP:  1.00D+00  1.08D+00  1.11D+00  7.99D-01  5.38D-01
 E= -3055.57808552692     Delta-E=       -0.000000795987 Rises=F Damp=F
 DIIS: error= 7.80D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57808552692     IErMin= 6 ErrMin= 7.80D-06
 ErrMax= 7.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-07 BMatP= 3.21D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.751D-04 0.231D-02-0.259D-01-0.227D-01 0.156D+00 0.890D+00
 Coeff:      0.751D-04 0.231D-02-0.259D-01-0.227D-01 0.156D+00 0.890D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.01D-06 MaxDP=1.33D-03 DE=-7.96D-07 OVMax= 1.74D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.51D-06    CP:  1.00D+00  1.08D+00  1.11D+00  8.20D-01  6.20D-01
                    CP:  1.01D+00
 E= -3055.57808579953     Delta-E=       -0.000000272613 Rises=F Damp=F
 DIIS: error= 7.55D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57808579953     IErMin= 7 ErrMin= 7.55D-06
 ErrMax= 7.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 3.38D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.294D-04 0.840D-02-0.391D-01-0.514D-01-0.192D-01 0.351D+00
 Coeff-Com:  0.750D+00
 Coeff:     -0.294D-04 0.840D-02-0.391D-01-0.514D-01-0.192D-01 0.351D+00
 Coeff:      0.750D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.27D-06 MaxDP=9.86D-04 DE=-2.73D-07 OVMax= 1.46D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.45D-06    CP:  1.00D+00  1.08D+00  1.11D+00  8.19D-01  5.70D-01
                    CP:  1.30D+00  8.20D-01
 E= -3055.57808596607     Delta-E=       -0.000000166539 Rises=F Damp=F
 DIIS: error= 6.66D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57808596607     IErMin= 8 ErrMin= 6.66D-06
 ErrMax= 6.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-08 BMatP= 1.47D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.242D-04 0.216D-03 0.381D-02 0.120D-02-0.488D-01-0.235D+00
 Coeff-Com:  0.128D+00 0.115D+01
 Coeff:     -0.242D-04 0.216D-03 0.381D-02 0.120D-02-0.488D-01-0.235D+00
 Coeff:      0.128D+00 0.115D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.73D-06 MaxDP=2.73D-04 DE=-1.67D-07 OVMax= 2.12D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.76D-06    CP:  1.00D+00  1.08D+00  1.11D+00  8.18D-01  5.74D-01
                    CP:  1.35D+00  1.12D+00  1.60D+00
 E= -3055.57808617449     Delta-E=       -0.000000208417 Rises=F Damp=F
 DIIS: error= 6.34D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57808617449     IErMin= 9 ErrMin= 6.34D-06
 ErrMax= 6.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-08 BMatP= 9.32D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-04-0.726D-02 0.357D-01 0.453D-01-0.185D-02-0.408D+00
 Coeff-Com: -0.643D+00 0.448D+00 0.153D+01
 Coeff:      0.144D-04-0.726D-02 0.357D-01 0.453D-01-0.185D-02-0.408D+00
 Coeff:     -0.643D+00 0.448D+00 0.153D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.00D-06 MaxDP=1.92D-03 DE=-2.08D-07 OVMax= 3.99D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.05D-06    CP:  1.00D+00  1.08D+00  1.12D+00  8.08D-01  4.84D-01
                    CP:  1.68D+00  1.43D+00  3.00D+00  1.77D+00
 E= -3055.57808648617     Delta-E=       -0.000000311681 Rises=F Damp=F
 DIIS: error= 4.54D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57808648617     IErMin=10 ErrMin= 4.54D-06
 ErrMax= 4.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-08 BMatP= 7.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.490D-04-0.800D-02 0.324D-01 0.454D-01 0.603D-01-0.114D+00
 Coeff-Com: -0.816D+00-0.110D+01 0.151D+01 0.139D+01
 Coeff:      0.490D-04-0.800D-02 0.324D-01 0.454D-01 0.603D-01-0.114D+00
 Coeff:     -0.816D+00-0.110D+01 0.151D+01 0.139D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.28D-05 MaxDP=2.64D-03 DE=-3.12D-07 OVMax= 6.92D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.07D-06    CP:  1.00D+00  1.08D+00  1.12D+00  7.90D-01  3.69D-01
                    CP:  2.08D+00  2.16D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3055.57808681528     Delta-E=       -0.000000329113 Rises=F Damp=F
 DIIS: error= 2.31D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57808681528     IErMin=11 ErrMin= 2.31D-06
 ErrMax= 2.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 5.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.353D-05 0.197D-02-0.113D-01-0.136D-01 0.162D-01 0.186D+00
 Coeff-Com:  0.148D+00-0.512D+00-0.379D+00 0.287D+00 0.128D+01
 Coeff:      0.353D-05 0.197D-02-0.113D-01-0.136D-01 0.162D-01 0.186D+00
 Coeff:      0.148D+00-0.512D+00-0.379D+00 0.287D+00 0.128D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.04D-06 MaxDP=1.40D-03 DE=-3.29D-07 OVMax= 3.99D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.15D-06    CP:  1.00D+00  1.08D+00  1.12D+00  7.82D-01  3.11D-01
                    CP:  2.35D+00  2.45D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.78D+00
 E= -3055.57808688348     Delta-E=       -0.000000068197 Rises=F Damp=F
 DIIS: error= 8.86D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57808688348     IErMin=12 ErrMin= 8.86D-07
 ErrMax= 8.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 1.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.546D-05 0.165D-02-0.763D-02-0.100D-01-0.316D-02 0.704D-01
 Coeff-Com:  0.153D+00 0.292D-02-0.330D+00-0.916D-01 0.379D+00 0.836D+00
 Coeff:     -0.546D-05 0.165D-02-0.763D-02-0.100D-01-0.316D-02 0.704D-01
 Coeff:      0.153D+00 0.292D-02-0.330D+00-0.916D-01 0.379D+00 0.836D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.73D-06 MaxDP=3.96D-04 DE=-6.82D-08 OVMax= 6.54D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.05D-07    CP:  1.00D+00  1.08D+00  1.12D+00  7.81D-01  2.95D-01
                    CP:  2.40D+00  2.52D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.90D+00  1.19D+00
 E= -3055.57808688784     Delta-E=       -0.000000004366 Rises=F Damp=F
 DIIS: error= 6.86D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57808688784     IErMin=13 ErrMin= 6.86D-07
 ErrMax= 6.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 2.16D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.173D-05-0.148D-03 0.117D-02 0.127D-02-0.380D-02-0.288D-01
 Coeff-Com: -0.775D-02 0.112D+00 0.257D-01-0.731D-01-0.217D+00 0.141D+00
 Coeff-Com:  0.105D+01
 Coeff:     -0.173D-05-0.148D-03 0.117D-02 0.127D-02-0.380D-02-0.288D-01
 Coeff:     -0.775D-02 0.112D+00 0.257D-01-0.731D-01-0.217D+00 0.141D+00
 Coeff:      0.105D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.21D-07 MaxDP=1.53D-04 DE=-4.37D-09 OVMax= 2.53D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.09D-07    CP:  1.00D+00  1.08D+00  1.13D+00  7.80D-01  2.88D-01
                    CP:  2.43D+00  2.55D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.96D+00  1.29D+00  1.75D+00
 E= -3055.57808689052     Delta-E=       -0.000000002674 Rises=F Damp=F
 DIIS: error= 6.33D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57808689052     IErMin=14 ErrMin= 6.33D-07
 ErrMax= 6.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-10 BMatP= 1.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.345D-05-0.107D-02 0.496D-02 0.644D-02 0.200D-02-0.478D-01
 Coeff-Com: -0.949D-01-0.249D-02 0.219D+00 0.504D-01-0.248D+00-0.528D+00
 Coeff-Com:  0.364D-01 0.160D+01
 Coeff:      0.345D-05-0.107D-02 0.496D-02 0.644D-02 0.200D-02-0.478D-01
 Coeff:     -0.949D-01-0.249D-02 0.219D+00 0.504D-01-0.248D+00-0.528D+00
 Coeff:      0.364D-01 0.160D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.04D-07 MaxDP=1.37D-04 DE=-2.67D-09 OVMax= 4.83D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.80D-07    CP:  1.00D+00  1.08D+00  1.13D+00  7.81D-01  2.85D-01
                    CP:  2.46D+00  2.56D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.04D+00  1.41D+00  2.75D+00  2.52D+00
 E= -3055.57808689389     Delta-E=       -0.000000003370 Rises=F Damp=F
 DIIS: error= 5.08D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57808689389     IErMin=15 ErrMin= 5.08D-07
 ErrMax= 5.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-10 BMatP= 8.71D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-05-0.826D-05-0.462D-03-0.384D-03 0.450D-02 0.226D-01
 Coeff-Com: -0.562D-02-0.129D+00 0.226D-01 0.815D-01 0.184D+00-0.241D+00
 Coeff-Com: -0.110D+01 0.314D+00 0.185D+01
 Coeff:      0.229D-05-0.826D-05-0.462D-03-0.384D-03 0.450D-02 0.226D-01
 Coeff:     -0.562D-02-0.129D+00 0.226D-01 0.815D-01 0.184D+00-0.241D+00
 Coeff:     -0.110D+01 0.314D+00 0.185D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.23D-06 MaxDP=2.25D-04 DE=-3.37D-09 OVMax= 8.25D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.09D-07    CP:  1.00D+00  1.08D+00  1.13D+00  7.81D-01  2.79D-01
                    CP:  2.49D+00  2.58D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.16D+00  1.59D+00  3.00D+00  3.00D+00  2.43D+00
 E= -3055.57808689782     Delta-E=       -0.000000003931 Rises=F Damp=F
 DIIS: error= 2.71D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57808689782     IErMin=16 ErrMin= 2.71D-07
 ErrMax= 2.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 5.77D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-05 0.898D-03-0.450D-02-0.570D-02 0.174D-02 0.564D-01
 Coeff-Com:  0.779D-01-0.954D-01-0.160D+00 0.877D-02 0.342D+00 0.271D+00
 Coeff-Com: -0.819D+00-0.110D+01 0.130D+01 0.113D+01
 Coeff:     -0.130D-05 0.898D-03-0.450D-02-0.570D-02 0.174D-02 0.564D-01
 Coeff:      0.779D-01-0.954D-01-0.160D+00 0.877D-02 0.342D+00 0.271D+00
 Coeff:     -0.819D+00-0.110D+01 0.130D+01 0.113D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.25D-06 MaxDP=2.12D-04 DE=-3.93D-09 OVMax= 8.04D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.00D-07    CP:  1.00D+00  1.08D+00  1.13D+00  7.80D-01  2.72D-01
                    CP:  2.53D+00  2.61D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.27D+00  1.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.14D+00
 E= -3055.57808689948     Delta-E=       -0.000000001666 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57808689948     IErMin=17 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-11 BMatP= 2.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-05 0.340D-03-0.157D-02-0.205D-02-0.342D-03 0.151D-01
 Coeff-Com:  0.317D-01-0.869D-02-0.569D-01-0.226D-01 0.835D-01 0.159D+00
 Coeff-Com: -0.281D-01-0.486D+00 0.156D-01 0.425D+00 0.877D+00
 Coeff:     -0.105D-05 0.340D-03-0.157D-02-0.205D-02-0.342D-03 0.151D-01
 Coeff:      0.317D-01-0.869D-02-0.569D-01-0.226D-01 0.835D-01 0.159D+00
 Coeff:     -0.281D-01-0.486D+00 0.156D-01 0.425D+00 0.877D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.24D-07 MaxDP=5.43D-05 DE=-1.67D-09 OVMax= 2.23D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.16D-08    CP:  1.00D+00  1.08D+00  1.13D+00  7.80D-01  2.71D-01
                    CP:  2.54D+00  2.62D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.30D+00  1.80D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.46D+00  1.37D+00
 E= -3055.57808689987     Delta-E=       -0.000000000387 Rises=F Damp=F
 DIIS: error= 7.08D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57808689987     IErMin=18 ErrMin= 7.08D-08
 ErrMax= 7.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 6.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.183D-07-0.138D-03 0.733D-03 0.903D-03-0.527D-03-0.108D-01
 Coeff-Com: -0.106D-01 0.205D-01 0.303D-01-0.123D-01-0.660D-01-0.264D-01
 Coeff-Com:  0.210D+00 0.152D+00-0.342D+00-0.177D+00 0.256D+00 0.974D+00
 Coeff:      0.183D-07-0.138D-03 0.733D-03 0.903D-03-0.527D-03-0.108D-01
 Coeff:     -0.106D-01 0.205D-01 0.303D-01-0.123D-01-0.660D-01-0.264D-01
 Coeff:      0.210D+00 0.152D+00-0.342D+00-0.177D+00 0.256D+00 0.974D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.24D-07 MaxDP=2.16D-05 DE=-3.87D-10 OVMax= 6.26D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.49D-08    CP:  1.00D+00  1.08D+00  1.13D+00  7.80D-01  2.71D-01
                    CP:  2.54D+00  2.63D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.31D+00  1.81D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.56D+00  1.56D+00  1.55D+00
 E= -3055.57808689982     Delta-E=        0.000000000053 Rises=F Damp=F
 DIIS: error= 5.59D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -3055.57808689987     IErMin=19 ErrMin= 5.59D-08
 ErrMax= 5.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-12 BMatP= 1.91D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.257D-06-0.901D-04 0.422D-03 0.543D-03 0.379D-04-0.427D-02
 Coeff-Com: -0.807D-02 0.296D-02 0.158D-01 0.435D-02-0.237D-01-0.386D-01
 Coeff-Com:  0.188D-01 0.125D+00-0.266D-01-0.111D+00-0.186D+00 0.638D-01
 Coeff-Com:  0.117D+01
 Coeff:      0.257D-06-0.901D-04 0.422D-03 0.543D-03 0.379D-04-0.427D-02
 Coeff:     -0.807D-02 0.296D-02 0.158D-01 0.435D-02-0.237D-01-0.386D-01
 Coeff:      0.188D-01 0.125D+00-0.266D-01-0.111D+00-0.186D+00 0.638D-01
 Coeff:      0.117D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.95D-08 MaxDP=1.95D-05 DE= 5.28D-11 OVMax= 2.88D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.15D-08    CP:  1.00D+00  1.08D+00  1.13D+00  7.80D-01  2.71D-01
                    CP:  2.54D+00  2.63D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.31D+00  1.82D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.62D+00  1.66D+00  1.84D+00  1.69D+00
 E= -3055.57808689995     Delta-E=       -0.000000000129 Rises=F Damp=F
 DIIS: error= 5.07D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57808689995     IErMin=20 ErrMin= 5.07D-08
 ErrMax= 5.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-12 BMatP= 8.93D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.464D-07 0.892D-04-0.462D-03-0.576D-03 0.325D-03 0.653D-02
 Coeff-Com:  0.739D-02-0.125D-01-0.182D-01 0.530D-02 0.408D-01 0.205D-01
 Coeff-Com: -0.123D+00-0.102D+00 0.197D+00 0.118D+00-0.129D+00-0.579D+00
 Coeff-Com: -0.120D+00 0.169D+01
 Coeff:     -0.464D-07 0.892D-04-0.462D-03-0.576D-03 0.325D-03 0.653D-02
 Coeff:      0.739D-02-0.125D-01-0.182D-01 0.530D-02 0.408D-01 0.205D-01
 Coeff:     -0.123D+00-0.102D+00 0.197D+00 0.118D+00-0.129D+00-0.579D+00
 Coeff:     -0.120D+00 0.169D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.73D-08 MaxDP=2.00D-05 DE=-1.29D-10 OVMax= 3.76D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57808689980     Delta-E=        0.000000000146 Rises=F Damp=F
 DIIS: error= 4.13D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57808689995     IErMin=20 ErrMin= 4.13D-08
 ErrMax= 4.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-12 BMatP= 6.43D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.937D-04-0.457D-03-0.584D-03 0.113D-03 0.513D-02 0.865D-02
 Coeff-Com: -0.636D-02-0.170D-01-0.251D-02 0.308D-01 0.369D-01-0.515D-01
 Coeff-Com: -0.131D+00 0.790D-01 0.127D+00 0.116D+00-0.228D+00-0.102D+01
 Coeff-Com:  0.531D+00 0.152D+01
 Coeff:      0.937D-04-0.457D-03-0.584D-03 0.113D-03 0.513D-02 0.865D-02
 Coeff:     -0.636D-02-0.170D-01-0.251D-02 0.308D-01 0.369D-01-0.515D-01
 Coeff:     -0.131D+00 0.790D-01 0.127D+00 0.116D+00-0.228D+00-0.102D+01
 Coeff:      0.531D+00 0.152D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=2.22D-05 DE= 1.46D-10 OVMax= 4.69D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.09D-07    CP:  1.00D+00
 E= -3055.57808689975     Delta-E=        0.000000000047 Rises=F Damp=F
 DIIS: error= 2.78D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57808689995     IErMin=20 ErrMin= 2.78D-08
 ErrMax= 2.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-12 BMatP= 4.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.282D-04 0.199D-04-0.289D-03-0.164D-02-0.246D-03 0.673D-02
 Coeff-Com:  0.184D-02-0.451D-02-0.138D-01 0.367D-02 0.624D-01 0.204D-01
 Coeff-Com: -0.105D+00-0.423D-01 0.120D+00 0.363D+00-0.591D-01-0.119D+01
 Coeff-Com:  0.116D+00 0.172D+01
 Coeff:      0.282D-04 0.199D-04-0.289D-03-0.164D-02-0.246D-03 0.673D-02
 Coeff:      0.184D-02-0.451D-02-0.138D-01 0.367D-02 0.624D-01 0.204D-01
 Coeff:     -0.105D+00-0.423D-01 0.120D+00 0.363D+00-0.591D-01-0.119D+01
 Coeff:      0.116D+00 0.172D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.45D-07 MaxDP=2.90D-05 DE= 4.73D-11 OVMax= 5.12D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.91D-08    CP:  1.00D+00  2.19D+00
 E= -3055.57808689981     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 1.31D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57808689995     IErMin=20 ErrMin= 1.31D-08
 ErrMax= 1.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-13 BMatP= 2.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.335D-05-0.808D-04-0.256D-03-0.355D-03 0.128D-02 0.419D-03
 Coeff-Com:  0.219D-03-0.383D-02-0.387D-02 0.110D-01 0.242D-01-0.217D-01
 Coeff-Com: -0.307D-01-0.185D-01 0.109D+00 0.342D+00-0.376D+00-0.582D+00
 Coeff-Com:  0.365D+00 0.118D+01
 Coeff:     -0.335D-05-0.808D-04-0.256D-03-0.355D-03 0.128D-02 0.419D-03
 Coeff:      0.219D-03-0.383D-02-0.387D-02 0.110D-01 0.242D-01-0.217D-01
 Coeff:     -0.307D-01-0.185D-01 0.109D+00 0.342D+00-0.376D+00-0.582D+00
 Coeff:      0.365D+00 0.118D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.31D-08 MaxDP=1.66D-05 DE=-5.28D-11 OVMax= 2.55D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.56D-08    CP:  1.00D+00  2.77D+00  2.00D+00
 E= -3055.57808689998     Delta-E=       -0.000000000175 Rises=F Damp=F
 DIIS: error= 6.08D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57808689998     IErMin=20 ErrMin= 6.08D-09
 ErrMax= 6.08D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-13 BMatP= 6.78D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.624D-04 0.309D-03-0.506D-04-0.178D-02 0.130D-03 0.116D-02
 Coeff-Com:  0.294D-02-0.314D-02-0.167D-01 0.260D-02 0.284D-01 0.357D-02
 Coeff-Com: -0.512D-01-0.987D-01 0.136D+00 0.332D+00-0.229D+00-0.559D+00
 Coeff-Com:  0.367D+00 0.109D+01
 Coeff:      0.624D-04 0.309D-03-0.506D-04-0.178D-02 0.130D-03 0.116D-02
 Coeff:      0.294D-02-0.314D-02-0.167D-01 0.260D-02 0.284D-01 0.357D-02
 Coeff:     -0.512D-01-0.987D-01 0.136D+00 0.332D+00-0.229D+00-0.559D+00
 Coeff:      0.367D+00 0.109D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.92D-08 MaxDP=6.67D-06 DE=-1.75D-10 OVMax= 1.20D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.82D-09    CP:  1.00D+00  3.00D+00  2.33D+00  1.61D+00
 E= -3055.57808689993     Delta-E=        0.000000000051 Rises=F Damp=F
 DIIS: error= 3.08D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57808689998     IErMin=20 ErrMin= 3.08D-09
 ErrMax= 3.08D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-14 BMatP= 2.16D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-04 0.115D-03-0.100D-03 0.138D-03-0.363D-03 0.365D-03
 Coeff-Com:  0.799D-03-0.630D-03-0.438D-02 0.235D-02 0.506D-02 0.444D-02
 Coeff-Com: -0.167D-01-0.578D-01 0.587D-01 0.996D-01-0.587D-01-0.212D+00
 Coeff-Com:  0.399D-03 0.118D+01
 Coeff:     -0.182D-04 0.115D-03-0.100D-03 0.138D-03-0.363D-03 0.365D-03
 Coeff:      0.799D-03-0.630D-03-0.438D-02 0.235D-02 0.506D-02 0.444D-02
 Coeff:     -0.167D-01-0.578D-01 0.587D-01 0.996D-01-0.587D-01-0.212D+00
 Coeff:      0.399D-03 0.118D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.09D-08 MaxDP=3.09D-06 DE= 5.09D-11 OVMax= 3.08D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  7.13D-09    CP:  1.00D+00  3.00D+00  2.24D+00  1.37D+00  1.03D+00
 E= -3055.57808689996     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 2.42D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57808689998     IErMin=20 ErrMin= 2.42D-09
 ErrMax= 2.42D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-14 BMatP= 4.33D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.781D-04 0.967D-04-0.327D-04-0.303D-03-0.379D-04 0.126D-02
 Coeff-Com:  0.237D-02-0.380D-02-0.401D-02 0.297D-02 0.152D-01 0.142D-01
 Coeff-Com: -0.684D-01-0.547D-01 0.116D+00 0.125D+00-0.209D+00-0.316D+00
 Coeff-Com:  0.507D+00 0.873D+00
 Coeff:      0.781D-04 0.967D-04-0.327D-04-0.303D-03-0.379D-04 0.126D-02
 Coeff:      0.237D-02-0.380D-02-0.401D-02 0.297D-02 0.152D-01 0.142D-01
 Coeff:     -0.684D-01-0.547D-01 0.116D+00 0.125D+00-0.209D+00-0.316D+00
 Coeff:      0.507D+00 0.873D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.70D-09 MaxDP=1.29D-06 DE=-2.73D-11 OVMax= 1.41D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  8.45D-10    CP:  1.00D+00  3.00D+00  2.21D+00  1.29D+00  1.06D+00
                    CP:  1.34D+00
 E= -3055.57808689985     Delta-E=        0.000000000104 Rises=F Damp=F
 DIIS: error= 1.99D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57808689998     IErMin=20 ErrMin= 1.99D-09
 ErrMax= 1.99D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-15 BMatP= 2.01D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.92D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.96D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.34D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.63D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.65D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.323D-03 0.136D-03-0.104D-02-0.161D-03 0.222D-02 0.567D-02
 Coeff-Com: -0.400D-02-0.198D-01 0.396D-02 0.339D-01 0.311D-02-0.612D-01
 Coeff-Com: -0.177D+00 0.176D+00 0.104D+01
 Coeff:      0.323D-03 0.136D-03-0.104D-02-0.161D-03 0.222D-02 0.567D-02
 Coeff:     -0.400D-02-0.198D-01 0.396D-02 0.339D-01 0.311D-02-0.612D-01
 Coeff:     -0.177D+00 0.176D+00 0.104D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.74D-09 MaxDP=9.18D-07 DE= 1.04D-10 OVMax= 8.48D-08

 Error on total polarization charges =  0.01205
 SCF Done:  E(UBHandHLYP) =  -3055.57808690     A.U. after   27 cycles
            NFock= 27  Conv=0.27D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.044859158176D+03 PE=-1.234607849591D+04 EE= 3.672066999111D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
 Leave Link  502 at Wed Aug 31 16:31:47 2022, MaxMem=  1073741824 cpu:      9503.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.15474762D+03


 **** Warning!!: The largest beta MO coefficient is  0.15342686D+03

 Leave Link  801 at Wed Aug 31 16:31:48 2022, MaxMem=  1073741824 cpu:         1.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Wed Aug 31 16:31:53 2022, MaxMem=  1073741824 cpu:        66.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug 31 16:32:02 2022, MaxMem=  1073741824 cpu:         3.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     231
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug 31 16:45:38 2022, MaxMem=  1073741824 cpu:     12880.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.52D+02 2.50D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.01D+01 5.11D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.91D-01 1.04D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.69D-03 5.52D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 3.35D-05 4.32D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 2.77D-07 3.42D-05.
    102 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 2.25D-09 2.81D-06.
     34 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 2.00D-11 2.54D-07.
      3 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 1.67D-13 2.38D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 3.82D-15 2.55D-09.
      2 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 1.38D-15 2.34D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   918 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.42 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug 31 17:53:02 2022, MaxMem=  1073741824 cpu:     64170.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     231
 Leave Link  701 at Wed Aug 31 17:53:23 2022, MaxMem=  1073741824 cpu:       306.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug 31 17:53:23 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug 31 18:02:27 2022, MaxMem=  1073741824 cpu:      8645.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.21398201D+00 2.64524697D+00-1.20039434D+00
 Polarizability= 2.36466532D+02-6.75008198D+00 2.26801398D+02
                 2.71009707D+00 5.06708496D+00 1.85991307D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000041745   -0.000071453   -0.000048767
      2        6           0.000079673   -0.000063479    0.000086611
      3        6          -0.000061380   -0.000005242   -0.000010153
      4        6          -0.000041830   -0.000029861   -0.000044291
      5        6           0.000014785   -0.000023490   -0.000015063
      6        7           0.000013479    0.000058846    0.000026669
      7        8           0.000090310    0.000076659   -0.000068921
      8        8           0.000063865    0.000041645    0.000062119
      9        1          -0.000004486   -0.000002991   -0.000003875
     10        1           0.000066487    0.000037694    0.000007060
     11        1           0.000010436    0.000013713    0.000008920
     12        1          -0.000002832    0.000055723    0.000071084
     13        1          -0.000033470   -0.000053303   -0.000046477
     14        1           0.000004550    0.000001600   -0.000030949
     15        1          -0.000022908    0.000014467   -0.000016174
     16        1           0.000001490   -0.000029925   -0.000050241
     17        1           0.000000306    0.000025876    0.000056390
     18        6          -0.000062341   -0.000141510   -0.000315082
     19        6          -0.000131695    0.000039586   -0.000011766
     20        8          -0.000220645    0.000194873    0.000076236
     21        8           0.000090307    0.000013677    0.000043200
     22        1           0.000006982   -0.000011735   -0.000000938
     23        7           0.000252674    0.000106254   -0.000035211
     24        6          -0.000221892   -0.000179795    0.000211505
     25        1          -0.000151449   -0.000079033   -0.000054349
     26        6          -0.000215107    0.000093945    0.000070136
     27        1           0.000032126   -0.000038859   -0.000057608
     28        1          -0.000035473    0.000003303   -0.000013785
     29        6          -0.000082890   -0.000102309    0.000017696
     30        1          -0.000020924    0.000014201   -0.000010457
     31        1          -0.000043376    0.000086610   -0.000020658
     32        1          -0.000013050    0.000007671    0.000020212
     33        1           0.000025478    0.000033180    0.000023210
     34        1           0.000128047    0.000078812   -0.000020810
     35       29           0.000027634    0.000020185   -0.000228406
     36       17          -0.000026933    0.000005887    0.000038229
     37        8           0.000092085   -0.000138950    0.000311740
     38        8           0.000027037   -0.000037457   -0.000004408
     39        1           0.000305300    0.000009454    0.000099253
     40        1           0.000064241    0.000002870   -0.000019158
     41        1          -0.000002630    0.000027739   -0.000004941
     42        1          -0.000051786   -0.000065018    0.000016944
     43        1           0.000008059    0.000009938   -0.000114726
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000315082 RMS     0.000088587
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Aug 31 18:02:28 2022, MaxMem=  1073741824 cpu:        10.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000462501 RMS     0.000106498
 Search for a local minimum.
 Step number   2 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10650D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.13D-04 DEPred=-8.10D-05 R=-1.40D+00
 Trust test=-1.40D+00 RLast= 5.22D-01 DXMaxT set to 1.50D-01
 ITU= -1  0
     Eigenvalues ---    0.00011   0.00030   0.00034   0.00118   0.00157
     Eigenvalues ---    0.00260   0.00313   0.00413   0.00441   0.00494
     Eigenvalues ---    0.00530   0.00772   0.01135   0.01224   0.01295
     Eigenvalues ---    0.01456   0.01474   0.01645   0.01703   0.01755
     Eigenvalues ---    0.01907   0.01987   0.02087   0.02272   0.02451
     Eigenvalues ---    0.02514   0.02765   0.03051   0.03407   0.03587
     Eigenvalues ---    0.03620   0.03868   0.04018   0.04113   0.04211
     Eigenvalues ---    0.04286   0.04380   0.04414   0.04503   0.04533
     Eigenvalues ---    0.04586   0.04699   0.04780   0.04911   0.04976
     Eigenvalues ---    0.05067   0.05265   0.05334   0.05552   0.05631
     Eigenvalues ---    0.05751   0.06340   0.06418   0.06459   0.06593
     Eigenvalues ---    0.06701   0.06848   0.06895   0.07237   0.07439
     Eigenvalues ---    0.07573   0.07997   0.08483   0.08792   0.09486
     Eigenvalues ---    0.09724   0.09954   0.10180   0.10326   0.10477
     Eigenvalues ---    0.10867   0.14211   0.15225   0.15707   0.15890
     Eigenvalues ---    0.16614   0.18677   0.22201   0.22272   0.23829
     Eigenvalues ---    0.23902   0.24757   0.25040   0.25121   0.26024
     Eigenvalues ---    0.26189   0.27118   0.28553   0.28897   0.29803
     Eigenvalues ---    0.30784   0.31124   0.31686   0.32314   0.33954
     Eigenvalues ---    0.35636   0.36060   0.36092   0.36110   0.36267
     Eigenvalues ---    0.36388   0.36756   0.36871   0.36954   0.37030
     Eigenvalues ---    0.37046   0.37161   0.37578   0.37638   0.40642
     Eigenvalues ---    0.46763   0.47439   0.50241   0.50645   0.51297
     Eigenvalues ---    0.55255   0.55314   0.55367   0.57366   0.57745
     Eigenvalues ---    0.76695   0.79650   0.98135
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-1.86501055D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC= -1.13D-04 SmlDif=  1.00D-05
 RMS Error=  0.1212049485D-02 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.45784    0.54216
 Iteration  1 RMS(Cart)=  0.09777366 RMS(Int)=  0.00238518
 Iteration  2 RMS(Cart)=  0.00528795 RMS(Int)=  0.00017949
 Iteration  3 RMS(Cart)=  0.00002150 RMS(Int)=  0.00017936
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00017936
 ITry= 1 IFail=0 DXMaxC= 6.05D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85764   0.00006   0.00017   0.00000   0.00017   2.85781
    R2        2.46331   0.00007   0.00043   0.00143   0.00186   2.46517
    R3        2.28284   0.00012  -0.00019  -0.00056  -0.00072   2.28211
    R4        2.92797   0.00000   0.00019  -0.00308  -0.00289   2.92508
    R5        2.83163   0.00001  -0.00055  -0.00149  -0.00205   2.82958
    R6        2.04765   0.00002  -0.00004  -0.00020  -0.00024   2.04741
    R7        2.88606   0.00001   0.00011  -0.00072  -0.00060   2.88546
    R8        2.04741   0.00001   0.00000   0.00022   0.00022   2.04764
    R9        2.04716   0.00009  -0.00003  -0.00087  -0.00090   2.04627
   R10        2.86147   0.00005  -0.00009   0.00012   0.00004   2.86152
   R11        2.04740   0.00000  -0.00003  -0.00011  -0.00014   2.04726
   R12        2.05253  -0.00005  -0.00004  -0.00033  -0.00037   2.05216
   R13        2.84572  -0.00001  -0.00017   0.00067   0.00049   2.84621
   R14        2.04312   0.00000   0.00008   0.00040   0.00048   2.04360
   R15        2.04546  -0.00001  -0.00006  -0.00033  -0.00039   2.04507
   R16        1.94221   0.00004   0.00038   0.00027   0.00065   1.94285
   R17        1.91595   0.00011  -0.00007  -0.00071  -0.00078   1.91517
   R18        1.81540   0.00001  -0.00005   0.00030   0.00024   1.81564
   R19        3.98132   0.00020   0.00607   0.01477   0.02083   4.00215
   R20        2.84095  -0.00001   0.00104  -0.00014   0.00082   2.84176
   R21        2.31117  -0.00010  -0.00009  -0.00034  -0.00061   2.31055
   R22        2.45478  -0.00010  -0.00029  -0.00011  -0.00039   2.45439
   R23        2.80603   0.00016   0.00079   0.00050   0.00159   2.80762
   R24        2.91181   0.00005  -0.00319   0.00172  -0.00142   2.91039
   R25        2.05169   0.00001   0.00038   0.00017   0.00055   2.05225
   R26        3.82935   0.00012  -0.00083  -0.00153  -0.00245   3.82690
   R27        1.82141   0.00001   0.00001   0.00011   0.00012   1.82153
   R28        2.83085   0.00012   0.00254  -0.00094   0.00166   2.83251
   R29        1.90839  -0.00004  -0.00050   0.00002  -0.00047   1.90792
   R30        3.82919   0.00037   0.00081  -0.00331  -0.00233   3.82686
   R31        2.86560   0.00018   0.00156  -0.00009   0.00133   2.86692
   R32        2.05090  -0.00001  -0.00034  -0.00004  -0.00038   2.05052
   R33        2.04259  -0.00004   0.00007   0.00013   0.00021   2.04280
   R34        2.88142  -0.00008  -0.00075   0.00104   0.00018   2.88159
   R35        2.04841   0.00001  -0.00004  -0.00004  -0.00008   2.04833
   R36        2.05384  -0.00009   0.00060  -0.00067  -0.00007   2.05377
   R37        2.04963   0.00001   0.00025  -0.00004   0.00021   2.04984
   R38        2.04675  -0.00003  -0.00012   0.00004  -0.00008   2.04666
   R39        4.29447  -0.00003   0.00145  -0.00045   0.00100   4.29546
   R40        4.08929   0.00046   0.00223  -0.00555  -0.00332   4.08597
   R41        1.80766  -0.00018  -0.00042  -0.00004  -0.00047   1.80720
   R42        1.84457   0.00005   0.00003   0.00039   0.00042   1.84499
   R43        3.28350   0.00000  -0.00133  -0.00589  -0.00722   3.27628
   R44        1.80668  -0.00002   0.00002  -0.00006  -0.00004   1.80663
   R45        1.81438   0.00001   0.00023  -0.00001   0.00022   1.81460
    A1        2.06304  -0.00013  -0.00152  -0.00868  -0.01012   2.05292
    A2        2.12386   0.00002   0.00137   0.00820   0.00948   2.13334
    A3        2.09620   0.00010   0.00015   0.00066   0.00073   2.09693
    A4        1.98495  -0.00004  -0.00055   0.00800   0.00746   1.99240
    A5        1.90370   0.00005   0.00089   0.00382   0.00470   1.90840
    A6        1.89565  -0.00001  -0.00041  -0.01460  -0.01501   1.88064
    A7        1.83721   0.00005   0.00007   0.00012   0.00010   1.83731
    A8        1.94580   0.00002  -0.00020  -0.00061  -0.00080   1.94500
    A9        1.89377  -0.00008   0.00029   0.00405   0.00437   1.89814
   A10        1.82451  -0.00003   0.00024  -0.00096  -0.00076   1.82375
   A11        1.89285   0.00001   0.00026   0.00173   0.00200   1.89485
   A12        1.95808   0.00003  -0.00033  -0.00163  -0.00195   1.95613
   A13        1.93702  -0.00002   0.00004  -0.00023  -0.00019   1.93684
   A14        1.96593   0.00003  -0.00041  -0.00059  -0.00099   1.96494
   A15        1.88465  -0.00002   0.00022   0.00167   0.00189   1.88654
   A16        1.80418   0.00000   0.00022   0.00006   0.00025   1.80443
   A17        1.95463  -0.00001  -0.00004   0.00140   0.00137   1.95601
   A18        1.94260   0.00000   0.00003  -0.00158  -0.00155   1.94106
   A19        1.94354  -0.00001  -0.00006   0.00028   0.00023   1.94377
   A20        1.92551   0.00003   0.00016  -0.00061  -0.00044   1.92506
   A21        1.89300  -0.00001  -0.00028   0.00039   0.00010   1.89310
   A22        1.79440   0.00001   0.00004   0.00152   0.00150   1.79590
   A23        2.01392   0.00002  -0.00007  -0.00184  -0.00189   2.01202
   A24        1.96054  -0.00001  -0.00003   0.00134   0.00131   1.96185
   A25        1.89230  -0.00001  -0.00002  -0.00254  -0.00254   1.88975
   A26        1.87520  -0.00001   0.00028   0.00145   0.00173   1.87694
   A27        1.91759   0.00000  -0.00015   0.00021   0.00005   1.91764
   A28        1.88596  -0.00003   0.00007   0.00311   0.00310   1.88906
   A29        1.92721   0.00004   0.00048   0.00185   0.00236   1.92957
   A30        1.94391   0.00000   0.00033   0.00046   0.00081   1.94472
   A31        1.91002   0.00000  -0.00111  -0.00589  -0.00699   1.90304
   A32        1.94929   0.00001  -0.00008  -0.00128  -0.00134   1.94795
   A33        1.84758  -0.00002   0.00029   0.00155   0.00182   1.84940
   A34        2.00511   0.00006  -0.00064  -0.00462  -0.00526   1.99985
   A35        2.14275  -0.00003  -0.00092  -0.00060  -0.00139   2.14136
   A36        2.00010   0.00008   0.00108   0.00043   0.00145   2.00155
   A37        2.14020  -0.00004  -0.00018   0.00020  -0.00005   2.14015
   A38        1.89765  -0.00008  -0.00110   0.00081  -0.00020   1.89745
   A39        1.98455   0.00009  -0.00059  -0.00026  -0.00114   1.98341
   A40        1.85377   0.00000  -0.00080   0.00150   0.00075   1.85452
   A41        1.85577   0.00011  -0.00003   0.00069   0.00095   1.85672
   A42        1.93375  -0.00006  -0.00105  -0.00155  -0.00271   1.93104
   A43        1.93910  -0.00006   0.00345  -0.00125   0.00217   1.94127
   A44        1.99229   0.00023   0.00069  -0.00031   0.00054   1.99283
   A45        1.93923  -0.00001   0.00014  -0.00031  -0.00017   1.93906
   A46        1.88418  -0.00021  -0.00004   0.00011   0.00020   1.88438
   A47        1.90478  -0.00008  -0.00161  -0.00031  -0.00202   1.90276
   A48        1.95303   0.00008  -0.00102  -0.00088  -0.00168   1.95135
   A49        1.89945   0.00010  -0.00105  -0.00175  -0.00277   1.89668
   A50        2.01111   0.00021  -0.00019   0.00976   0.00924   2.02034
   A51        1.80789  -0.00011   0.00388  -0.00760  -0.00371   1.80418
   A52        1.81639   0.00015   0.00243   0.00151   0.00425   1.82064
   A53        1.90024  -0.00010  -0.00123  -0.00150  -0.00277   1.89747
   A54        1.91587  -0.00004  -0.00036  -0.00041  -0.00094   1.91493
   A55        1.93526  -0.00006  -0.00066  -0.00009  -0.00088   1.93438
   A56        1.98856   0.00002  -0.00026   0.00127   0.00097   1.98953
   A57        1.90447   0.00003   0.00009  -0.00083  -0.00068   1.90379
   A58        1.79906  -0.00007  -0.00052   0.00187   0.00134   1.80041
   A59        1.95041   0.00006  -0.00053  -0.00057  -0.00113   1.94928
   A60        1.93267   0.00000   0.00239  -0.00026   0.00218   1.93485
   A61        1.96210  -0.00002   0.00157  -0.00148   0.00003   1.96213
   A62        1.93872   0.00004  -0.00301   0.00163  -0.00133   1.93739
   A63        1.88135  -0.00002   0.00009  -0.00107  -0.00098   1.88037
   A64        1.80794   0.00006  -0.00346   0.00322   0.00009   1.80803
   A65        1.89401  -0.00006   0.00062  -0.00025   0.00032   1.89434
   A66        1.95867   0.00004   0.00017  -0.00019  -0.00016   1.95851
   A67        1.92801  -0.00005   0.00060  -0.00035   0.00015   1.92816
   A68        1.98859  -0.00001   0.00092  -0.00154  -0.00070   1.98790
   A69        1.88464   0.00001   0.00102  -0.00075   0.00033   1.88497
   A70        1.53778   0.00025   0.00044  -0.00688  -0.00636   1.53142
   A71        1.56508  -0.00027   0.00119   0.01052   0.01184   1.57691
   A72        1.59471  -0.00014  -0.00827  -0.00967  -0.01785   1.57686
   A73        1.43810  -0.00020  -0.00062   0.00119   0.00056   1.43866
   A74        1.67533   0.00014  -0.00547  -0.00482  -0.01060   1.66473
   A75        1.74460   0.00032   0.02203   0.00301   0.02513   1.76973
   A76        2.80284  -0.00013  -0.00008  -0.01249  -0.01267   2.79017
   A77        1.74092   0.00042   0.00456   0.01101   0.01598   1.75690
   A78        1.73800  -0.00029  -0.00460   0.00160  -0.00331   1.73470
   A79        2.02999   0.00025   0.01725   0.00653   0.02399   2.05398
   A80        1.93836   0.00000   0.00412   0.00092   0.00509   1.94345
   A81        1.86008  -0.00019   0.00096  -0.00098  -0.00007   1.86001
   A82        2.09448  -0.00002  -0.00274   0.00186  -0.00083   2.09364
   A83        1.77124  -0.00002  -0.00472   0.00404  -0.00061   1.77064
   A84        1.86549   0.00001  -0.00020   0.00151   0.00142   1.86691
   A85        3.19890  -0.00026  -0.01323  -0.12135  -0.13353   3.06536
   A86        2.97588   0.00006  -0.00018  -0.00568  -0.00580   2.97008
   A87        3.00147   0.00029   0.00282   0.01560   0.01838   3.01985
   A88        3.08893   0.00036   0.00239  -0.04706  -0.04395   3.04498
   A89        2.96828  -0.00015  -0.01345   0.00926  -0.00424   2.96404
   A90        3.31728   0.00011  -0.00255   0.00406   0.00140   3.31868
    D1        1.22845   0.00002  -0.00150  -0.08337  -0.08443   1.14402
    D2       -3.01012   0.00009  -0.00115  -0.07575  -0.07646  -3.08658
    D3       -0.94912   0.00002  -0.00053  -0.07707  -0.07716  -1.02628
    D4       -1.89895   0.00002  -0.00161  -0.09777  -0.09983  -1.99878
    D5        0.14566   0.00009  -0.00126  -0.09014  -0.09186   0.05380
    D6        2.20666   0.00002  -0.00065  -0.09146  -0.09256   2.11410
    D7        0.04542  -0.00004  -0.00171  -0.01623  -0.01834   0.02708
    D8       -3.11013  -0.00004  -0.00159  -0.00201  -0.00320  -3.11333
    D9       -2.75535   0.00024   0.00353   0.07908   0.08148  -2.67386
   D10        0.04933   0.00012   0.00325   0.06477   0.06738   0.11672
   D11        1.78790  -0.00019  -0.00162   0.06485   0.06330   1.85120
   D12        0.39218   0.00023   0.01006   0.15388   0.16394   0.55613
   D13       -3.08632   0.00011   0.00978   0.13957   0.14985  -2.93648
   D14       -1.34776  -0.00020   0.00491   0.13965   0.14577  -1.20199
   D15        1.81300   0.00008   0.00313  -0.01103  -0.00789   1.80511
   D16       -2.40270   0.00004   0.00342  -0.01097  -0.00755  -2.41026
   D17       -0.32258   0.00004   0.00366  -0.00876  -0.00510  -0.32768
   D18       -0.26986   0.00000   0.00229  -0.02028  -0.01798  -0.28784
   D19        1.79762  -0.00004   0.00259  -0.02022  -0.01764   1.77998
   D20       -2.40544  -0.00004   0.00283  -0.01801  -0.01519  -2.42063
   D21       -2.31976   0.00005   0.00201  -0.02485  -0.02284  -2.34259
   D22       -0.25228   0.00002   0.00230  -0.02480  -0.02250  -0.27478
   D23        1.82785   0.00002   0.00254  -0.02259  -0.02004   1.80780
   D24       -2.30272  -0.00001  -0.00184   0.01297   0.01113  -2.29159
   D25       -0.21426  -0.00001  -0.00288   0.00879   0.00591  -0.20835
   D26        1.83327  -0.00001  -0.00200   0.01217   0.01017   1.84344
   D27       -0.16657   0.00000  -0.00197   0.02462   0.02266  -0.14390
   D28        1.92189   0.00001  -0.00300   0.02045   0.01745   1.93934
   D29       -2.31376   0.00001  -0.00213   0.02382   0.02171  -2.29206
   D30        1.91827   0.00001  -0.00202   0.02600   0.02399   1.94226
   D31       -2.27645   0.00002  -0.00305   0.02183   0.01877  -2.25768
   D32       -0.22892   0.00002  -0.00218   0.02521   0.02303  -0.20589
   D33        0.60123  -0.00001  -0.00182   0.00877   0.00694   0.60817
   D34        2.69528  -0.00002  -0.00178   0.00986   0.00807   2.70335
   D35       -1.46552  -0.00004  -0.00215   0.01022   0.00806  -1.45746
   D36       -1.43595   0.00001  -0.00228   0.00739   0.00511  -1.43083
   D37        0.65810   0.00000  -0.00224   0.00848   0.00624   0.66434
   D38        2.78048  -0.00002  -0.00261   0.00884   0.00623   2.78672
   D39        2.73167   0.00003  -0.00230   0.00581   0.00351   2.73518
   D40       -1.45746   0.00002  -0.00226   0.00690   0.00463  -1.45283
   D41        0.66492  -0.00001  -0.00263   0.00726   0.00463   0.66955
   D42       -0.69861  -0.00001   0.00064   0.00672   0.00736  -0.69125
   D43       -2.75488  -0.00001   0.00067   0.00975   0.01043  -2.74445
   D44        1.31193  -0.00002   0.00097   0.00985   0.01083   1.32275
   D45       -2.80023   0.00000   0.00059   0.00487   0.00547  -2.79477
   D46        1.42668   0.00000   0.00062   0.00790   0.00854   1.43522
   D47       -0.78970  -0.00001   0.00092   0.00801   0.00893  -0.78077
   D48        1.37999   0.00000   0.00087   0.00461   0.00548   1.38547
   D49       -0.67628   0.00000   0.00091   0.00764   0.00855  -0.66773
   D50       -2.89266  -0.00001   0.00121   0.00775   0.00895  -2.88372
   D51        0.54068   0.00000   0.00090  -0.01966  -0.01876   0.52192
   D52       -1.55859  -0.00003   0.00093  -0.02033  -0.01938  -1.57797
   D53        2.68460  -0.00002   0.00131  -0.01778  -0.01648   2.66811
   D54        2.68096   0.00002   0.00084  -0.02220  -0.02137   2.65959
   D55        0.58168  -0.00001   0.00087  -0.02287  -0.02199   0.55969
   D56       -1.45831   0.00000   0.00125  -0.02033  -0.01909  -1.47741
   D57       -1.53062   0.00001   0.00080  -0.02253  -0.02173  -1.55235
   D58        2.65329  -0.00002   0.00082  -0.02319  -0.02235   2.63094
   D59        0.61330  -0.00001   0.00120  -0.02065  -0.01945   0.59384
   D60       -0.03921   0.00000  -0.02456   0.01142  -0.01312  -0.05233
   D61       -2.10278  -0.00013  -0.02340   0.01017  -0.01346  -2.11625
   D62        2.04252  -0.00011  -0.02681   0.01085  -0.01601   2.02651
   D63        3.11976   0.00004  -0.02337   0.00948  -0.01381   3.10595
   D64        1.05619  -0.00010  -0.02221   0.00823  -0.01415   1.04204
   D65       -1.08169  -0.00007  -0.02562   0.00891  -0.01670  -1.09839
   D66        0.01391  -0.00002  -0.00167  -0.01332  -0.01498  -0.00106
   D67        3.13674  -0.00006  -0.00295  -0.01122  -0.01422   3.12252
   D68        3.12481  -0.00002  -0.00293   0.00105  -0.00191   3.12290
   D69        0.00057   0.00002  -0.00173  -0.00088  -0.00258  -0.00201
   D70       -2.18767  -0.00015   0.03827  -0.01558   0.02280  -2.16486
   D71        2.03363  -0.00011   0.04044  -0.01338   0.02711   2.06075
   D72        0.04319   0.00002   0.03725  -0.00347   0.03374   0.07693
   D73       -0.04443  -0.00003   0.03692  -0.01503   0.02188  -0.02255
   D74       -2.10632   0.00001   0.03909  -0.01283   0.02619  -2.08013
   D75        2.18642   0.00014   0.03590  -0.00292   0.03282   2.21924
   D76        2.06453  -0.00007   0.04048  -0.01700   0.02355   2.08808
   D77        0.00264  -0.00003   0.04265  -0.01480   0.02786   0.03051
   D78       -1.98780   0.00010   0.03947  -0.00489   0.03449  -1.95331
   D79        1.72228   0.00006  -0.03263   0.01921  -0.01331   1.70897
   D80       -2.51173   0.00001  -0.03340   0.02032  -0.01295  -2.52468
   D81       -0.43049   0.00001  -0.03162   0.01911  -0.01243  -0.44292
   D82       -0.36523   0.00003  -0.03090   0.01790  -0.01303  -0.37826
   D83        1.68395  -0.00002  -0.03167   0.01901  -0.01267   1.67128
   D84       -2.51801  -0.00002  -0.02989   0.01779  -0.01215  -2.53015
   D85       -2.47075   0.00007  -0.03157   0.02006  -0.01156  -2.48231
   D86       -0.42158   0.00002  -0.03234   0.02117  -0.01120  -0.43278
   D87        1.65966   0.00002  -0.03056   0.01995  -0.01068   1.64898
   D88        0.01065   0.00003   0.01923   0.00809   0.02731   0.03796
   D89       -2.79094   0.00016   0.01860   0.02029   0.03894  -2.75200
   D90        1.73200   0.00039   0.02147   0.01919   0.04112   1.77312
   D91        0.44042  -0.00001  -0.02860   0.00641  -0.02217   0.41825
   D92       -1.62427   0.00002  -0.02852   0.00642  -0.02207  -1.64634
   D93        2.57521   0.00007  -0.02768   0.00858  -0.01902   2.55619
   D94        2.50572  -0.00017  -0.03112   0.00513  -0.02599   2.47973
   D95        0.44103  -0.00013  -0.03104   0.00515  -0.02589   0.41513
   D96       -1.64268  -0.00008  -0.03020   0.00731  -0.02285  -1.66552
   D97       -1.75663  -0.00011  -0.02706   0.00026  -0.02699  -1.78362
   D98        2.46186  -0.00007  -0.02699   0.00027  -0.02689   2.43497
   D99        0.37816  -0.00002  -0.02615   0.00243  -0.02384   0.35431
   D100       2.93716  -0.00017  -0.04506   0.00754  -0.03752   2.89964
   D101      -0.03113  -0.00002  -0.03161  -0.00172  -0.03328  -0.06440
   D102       1.47756  -0.00012  -0.04993  -0.00904  -0.05893   1.41863
   D103      -1.75663  -0.00028  -0.05352  -0.00378  -0.05737  -1.81399
   D104      -1.18483  -0.00022  -0.04612   0.01476  -0.03123  -1.21606
   D105       2.13008  -0.00007  -0.03267   0.00550  -0.02699   2.10309
   D106      -2.64442  -0.00017  -0.05099  -0.00182  -0.05264  -2.69706
   D107       0.40458  -0.00033  -0.05459   0.00344  -0.05108   0.35350
   D108       0.88768  -0.00005  -0.04491   0.01273  -0.03221   0.85547
   D109      -2.08061   0.00009  -0.03146   0.00347  -0.02797  -2.10857
   D110      -0.57192   0.00000  -0.04978  -0.00385  -0.05362  -0.62554
   D111       2.47708  -0.00016  -0.05337   0.00141  -0.05205   2.42502
   D112      -0.66170   0.00002   0.00848   0.00516   0.01352  -0.64819
   D113      -2.77263   0.00005   0.00720   0.00608   0.01324  -2.75939
   D114       1.41290   0.00003   0.00580   0.00799   0.01375   1.42666
   D115       1.37877  -0.00004   0.00807   0.00419   0.01222   1.39098
   D116      -0.73216  -0.00001   0.00679   0.00512   0.01194  -0.72022
   D117      -2.82981  -0.00003   0.00539   0.00703   0.01246  -2.81736
   D118      -2.74781  -0.00004   0.00748   0.00399   0.01135  -2.73646
   D119       1.42444  -0.00001   0.00620   0.00491   0.01108   1.43552
   D120      -0.67321  -0.00003   0.00480   0.00682   0.01159  -0.66161
   D121       0.62926  -0.00010   0.01341  -0.01424  -0.00073   0.62852
   D122      -1.39601  -0.00004   0.01426  -0.01551  -0.00122  -1.39723
   D123       2.76223  -0.00001   0.01181  -0.01317  -0.00127   2.76097
   D124       2.73220  -0.00007   0.01326  -0.01453  -0.00124   2.73096
   D125       0.70693  -0.00002   0.01411  -0.01580  -0.00173   0.70520
   D126      -1.41801   0.00001   0.01166  -0.01345  -0.00177  -1.41978
   D127      -1.44114  -0.00008   0.01232  -0.01577  -0.00342  -1.44456
   D128       2.81678  -0.00002   0.01317  -0.01704  -0.00391   2.81287
   D129       0.69183   0.00001   0.01072  -0.01470  -0.00395   0.68788
   D130       2.96073   0.00020  -0.04163  -0.05798  -0.09968   2.86106
   D131      -1.19140   0.00013  -0.02293  -0.05356  -0.07648  -1.26788
   D132      -0.04512   0.00004  -0.04430  -0.05299  -0.09752  -0.14264
   D133       2.08593  -0.00003  -0.02560  -0.04857  -0.07432   2.01161
   D134       1.41934  -0.00004  -0.04067  -0.04956  -0.09015   1.32919
   D135      -2.73280  -0.00011  -0.02197  -0.04514  -0.06695  -2.79975
   D136      -1.75342  -0.00011  -0.04186  -0.04891  -0.09071  -1.84413
   D137       0.37763  -0.00018  -0.02316  -0.04448  -0.06751   0.31012
   D138      -2.52647  -0.00009   0.02751   0.00292   0.03060  -2.49587
   D139      -0.50057  -0.00015   0.02199   0.00833   0.03041  -0.47017
   D140      -0.34002   0.00005   0.05520   0.01141   0.06652  -0.27350
   D141       1.68587  -0.00001   0.04968   0.01682   0.06632   1.75220
         Item               Value     Threshold  Converged?
 Maximum Force            0.000463     0.000450     NO 
 RMS     Force            0.000106     0.000300     YES
 Maximum Displacement     0.605165     0.001800     NO 
 RMS     Displacement     0.097477     0.001200     NO 
 Predicted change in Energy=-7.828886D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug 31 18:02:29 2022, MaxMem=  1073741824 cpu:         7.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.837574    1.665514   -0.391630
      2          6           0        3.228945    1.267922   -0.830964
      3          6           0        4.281675    1.288904    0.303615
      4          6           0        4.485478   -0.181049    0.663033
      5          6           0        4.340952   -0.890433   -0.666944
      6          7           0        3.208410   -0.145854   -1.323783
      7          8           0        1.657949    2.893526    0.010200
      8          8           0        0.911634    0.890374   -0.405526
      9          1           0        5.458967   -0.361381    1.102893
     10          1           0        3.725025   -0.524764    1.357919
     11          1           0        5.195936    1.724228   -0.082039
     12          1           0        3.957117    1.882567    1.149054
     13          1           0        2.320177   -0.601194   -1.077351
     14          1           0        4.069471   -1.935445   -0.605863
     15          1           0        5.215217   -0.773511   -1.293961
     16          1           0        3.515416    1.917893   -1.649087
     17          1           0        2.441772    3.447383   -0.034422
     18          6           0       -3.373087   -0.912650   -0.624653
     19          6           0       -3.335151    0.582973   -0.776564
     20          8           0       -2.377634   -1.576262   -0.372330
     21          8           0       -4.543865   -1.446249   -0.801989
     22          1           0       -4.505898   -2.404949   -0.709386
     23          7           0       -1.954123    1.055456   -0.499235
     24          6           0       -2.026085    2.077575    0.594747
     25          1           0       -1.584109    1.495687   -1.329073
     26          6           0       -3.311858    1.749878    1.330293
     27          1           0       -2.078718    3.064320    0.146436
     28          1           0       -1.139613    2.015965    1.210326
     29          6           0       -4.255077    1.327387    0.209097
     30          1           0       -3.684801    2.603356    1.884718
     31          1           0       -3.157693    0.938124    2.036293
     32          1           0       -4.663749    2.198627   -0.291467
     33          1           0       -5.082957    0.712727    0.540455
     34          1           0       -3.611468    0.791088   -1.806000
     35         29           0       -0.681294   -0.486968   -0.180147
     36         17           0        0.731332   -2.213490   -0.616517
     37          8           0       -0.473326   -0.395795    1.970099
     38          8           0        1.799626   -1.766287    2.442392
     39          1           0       -1.195824   -0.728713    2.500879
     40          1           0        0.330283   -0.862406    2.269604
     41          1           0        1.924295   -2.334247    3.201254
     42          1           0        1.765642   -2.334934    1.669374
     43          1           0        3.271466   -0.186535   -2.334466
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512285   0.000000
     3  C    2.568819   1.547886   0.000000
     4  C    3.396101   2.431135   1.526918   0.000000
     5  C    3.588254   2.433507   2.386421   1.514250   0.000000
     6  N    2.455434   1.497350   2.420507   2.362114   1.506149
     7  O    1.304509   2.412088   3.089472   4.227779   4.687789
     8  O    1.207643   2.386100   3.466826   3.880996   3.872962
     9  H    4.410940   3.371562   2.179060   1.083364   2.159207
    10  H    3.379454   2.872461   2.170440   1.085954   2.147825
    11  H    3.373112   2.153638   1.083563   2.165632   2.812394
    12  H    2.629312   2.197384   1.082839   2.184923   3.336871
    13  H    2.416834   2.092883   3.054015   2.809624   2.082216
    14  H    4.241953   3.319445   3.356875   2.204783   1.081427
    15  H    4.262807   2.885671   2.770796   2.171027   1.082202
    16  H    2.111883   1.083445   2.189938   3.269935   3.087525
    17  H    1.915126   2.450340   2.856316   4.222403   4.777406
    18  C    5.818266   6.955881   8.018971   7.996900   7.714186
    19  C    5.298788   6.599960   7.725359   7.988643   7.817001
    20  O    5.317656   6.303448   7.280966   7.079612   6.759923
    21  O    7.111556   8.233112   9.305566   9.234503   8.903209
    22  H    7.543824   8.563443   9.586040   9.363446   8.975651
    23  N    3.841968   5.198017   6.291601   6.659450   6.591099
    24  C    4.008815   5.504865   6.363537   6.892496   7.137233
    25  H    3.551839   4.844118   6.092278   6.604530   6.421708
    26  C    5.430358   6.905463   7.676477   8.060531   8.338207
    27  H    4.193270   5.688026   6.605407   7.340842   7.583786
    28  H    3.398929   4.879624   5.544466   6.063666   6.481349
    29  C    6.131525   7.556179   8.537362   8.881370   8.920643
    30  H    6.046316   7.547065   8.227540   8.717734   9.117579
    31  H    5.601482   7.008500   7.646530   7.845792   8.178067
    32  H    6.523913   7.965669   9.011234   9.501699   9.527220
    33  H    7.047718   8.442555   9.385329   9.610869   9.635247
    34  H    5.697115   6.925988   8.185353   8.520664   8.207676
    35  Cu   3.320030   4.335109   5.293280   5.244051   5.061888
    36  Cl   4.039928   4.290022   5.071325   4.456644   3.844786
    37  O    3.894485   4.931604   5.312759   5.132667   5.511436
    38  O    4.450886   4.686602   4.479858   3.590668   4.110162
    39  H    4.827052   5.887810   6.237125   5.996232   6.380998
    40  H    3.967931   4.749112   4.909862   4.506769   4.970872
    41  H    5.377213   5.562060   5.203919   4.199820   4.784118
    42  H    4.500722   4.623150   4.618216   3.612402   3.765260
    43  H    3.043147   2.092312   3.186991   3.234015   2.102356
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.663505   0.000000
     8  O    2.681817   2.177713   0.000000
     9  H    3.316657   5.122122   4.951814   0.000000
    10  H    2.757171   4.215905   3.609366   1.760196   0.000000
    11  H    2.998232   3.727347   4.376666   2.413092   3.048774
    12  H    3.284810   2.757753   3.560356   2.700553   2.427496
    13  H    1.028114   3.719460   2.158731   3.829227   2.812469
    14  H    2.111746   5.432672   4.242325   2.707069   2.442356
    15  H    2.102884   5.272775   4.698794   2.444212   3.052052
    16  H    2.111665   2.674935   3.062993   4.067662   3.879768
    17  H    3.893782   0.960794   3.002888   4.990354   4.400375
    18  C    6.662796   6.340452   4.653787   9.016290   7.379989
    19  C    6.606726   5.557761   4.274032   9.042161   7.458498
    20  O    5.844246   6.034175   4.111529   8.066259   6.429763
    21  O    7.877884   7.612870   5.948063  10.240223   8.595863
    22  H    8.061733   8.159942   6.348317  10.332428   8.692349
    23  N    5.364212   4.084739   2.872037   7.715449   6.180521
    24  C    6.002028   3.818322   3.322678   7.888773   6.358449
    25  H    5.065859   3.776050   2.729116   7.679068   6.284032
    26  C    7.290529   5.267785   4.646471   9.024218   7.395437
    27  H    6.357710   3.743049   3.738035   8.334683   6.930559
    28  H    5.477269   3.168086   2.843510   7.014598   5.490154
    29  C    7.760399   6.120150   5.221459   9.900175   8.272380
    30  H    8.085109   5.669480   5.413570   9.644139   8.060284
    31  H    7.279587   5.578446   4.745965   8.763948   7.069090
    32  H    8.278475   6.366927   5.727952  10.534100   8.972673
    33  H    8.541622   7.104708   6.071371  10.611419   8.931974
    34  H    6.900806   5.956978   4.735993   9.594928   8.097282
    35  Cu   4.068668   4.115341   2.117849   6.274135   4.667197
    36  Cl   3.303219   5.228097   3.116247   5.360710   3.963885
    37  O    4.946444   4.382142   3.035776   5.995443   4.244708
    38  O    4.335268   5.258278   3.994623   4.142318   2.534683
    39  H    5.862170   5.241003   3.938274   6.809959   5.055957
    40  H    4.659345   4.579807   3.250620   5.283526   3.531210
    41  H    5.187868   6.130528   4.942926   4.559520   3.148767
    42  H    3.979025   5.486461   3.929014   4.225691   2.685684
    43  H    1.013465   4.193765   3.232545   4.078133   3.735482
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.753663   0.000000
    13  H    3.829911   3.715578   0.000000
    14  H    3.864780   4.203519   2.250012   0.000000
    15  H    2.776297   3.821765   2.908242   1.770962   0.000000
    16  H    2.305926   2.833010   2.846274   4.030324   3.202982
    17  H    3.249146   2.479019   4.182518   5.652502   5.205226
    18  C    8.981965   8.043082   5.719720   7.512531   8.615469
    19  C    8.635061   7.653374   5.785799   7.823043   8.672748
    20  O    8.266587   7.376122   4.849458   6.461324   7.690592
    21  O   10.268104   9.335645   6.921345   8.629445   9.794605
    22  H   10.562635   9.667431   7.069953   8.588836   9.874381
    23  N    7.193376   6.192232   4.620428   6.726109   7.441516
    24  C    7.262264   6.011988   5.372310   7.396053   8.008269
    25  H    6.897560   6.082432   4.438888   6.652719   7.168078
    26  C    8.624262   7.272445   6.560801   8.474333   9.271743
    27  H    7.400584   6.231620   5.855248   7.960140   8.366910
    28  H    6.472596   5.098844   4.904400   6.785775   7.378110
    29  C    9.463820   8.284436   6.971968   8.978214   9.816284
    30  H    9.138298   7.711009   7.423124   9.323757  10.035814
    31  H    8.653809   7.231853   6.486243   8.214030   9.172018
    32  H    9.873313   8.746104   7.565173   9.667395  10.364969
    33  H   10.347283   9.135746   7.690909   9.596551  10.565338
    34  H    9.022924   8.197997   6.136269   8.238393   8.978893
    35  Cu   6.280195   5.375531   3.134782   4.984886   6.007623
    36  Cl   5.976953   5.504599   2.310043   3.349715   4.757909
    37  O    6.391111   5.049146   4.139179   5.444548   6.569344
    38  O    5.485560   4.431887   3.743930   3.804296   5.158702
    39  H    7.317306   5.932875   5.018193   6.231482   7.450118
    40  H    5.991284   4.684489   3.902567   4.837484   6.047271
    41  H    6.160752   5.111302   4.633213   4.388048   5.785587
    42  H    5.595637   4.781277   3.295128   3.262502   4.808219
    43  H    3.525340   4.109284   1.630101   2.585259   2.281526
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.469655   0.000000
    18  C    7.517507   7.291834   0.000000
    19  C    7.033746   6.490644   1.503796   0.000000
    20  O    6.969022   6.969782   1.222691   2.396359   0.000000
    21  O    8.774226   8.563639   1.298806   2.362070   2.212253
    22  H    9.160321   9.109088   1.875473   3.209804   2.308644
    23  N    5.655247   5.026058   2.429532   1.485729   2.668596
    24  C    5.980680   4.715292   3.498971   2.414122   3.795965
    25  H    5.126970   4.657570   3.081677   2.050479   3.313896
    26  C    7.450947   6.152091   3.303728   2.408538   3.851611
    27  H    5.986028   4.540295   4.252794   2.930467   4.679046
    28  H    5.463987   4.052736   4.114892   3.289618   4.116016
    29  C    8.011374   7.028618   2.547707   1.540111   3.506284
    30  H    8.049892   6.475367   4.330867   3.359557   4.926678
    31  H    7.685855   6.475975   3.248445   2.840737   3.568206
    32  H    8.295824   7.218995   3.384799   2.147284   4.413915
    33  H    8.954247   8.026853   2.631156   2.192304   3.659428
    34  H    7.217118   6.843691   2.086894   1.086003   3.030198
    35  Cu   5.055049   5.025325   2.761256   2.922917   2.025108
    36  Cl   5.087794   5.942215   4.305636   4.937824   3.182979
    37  O    5.861887   5.223592   3.925365   4.085608   3.241430
    38  O    5.766917   5.807694   6.073913   6.499742   5.040662
    39  H    6.813407   6.090946   3.813562   4.127817   3.220302
    40  H    5.764658   5.323646   4.700446   4.980328   3.849964
    41  H    6.643656   6.645646   6.687358   7.210755   5.643726
    42  H    5.671017   6.065909   5.804480   6.365131   4.680906
    43  H    2.226628   4.379949   6.899332   6.831295   6.139515
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.963910   0.000000
    23  N    3.613440   4.304663   0.000000
    24  C    4.550541   5.286138   1.498900   0.000000
    25  H    4.206300   4.912823   1.009627   2.057917   0.000000
    26  C    4.034810   4.780022   2.381772   1.517111   3.181502
    27  H    5.227016   6.044546   2.113753   1.085089   2.209610
    28  H    5.255974   5.878916   2.123347   1.081003   2.629984
    29  C    2.966268   3.851864   2.422822   2.383257   3.086804
    30  H    4.935148   5.699710   3.327833   2.166058   3.996034
    31  H    3.957594   4.531286   2.809137   2.157995   3.756692
    32  H    3.682407   4.625201   2.948233   2.785193   3.324896
    33  H    2.598836   3.408079   3.314818   3.348167   4.043525
    34  H    2.623562   3.495314   2.127044   3.151519   2.198659
    35  Cu   4.028195   4.311188   2.025088   2.997634   2.462931
    36  Cl   5.333925   5.241551   4.232190   5.242495   4.430237
    37  O    5.035595   5.241944   3.224361   3.228036   3.961829
    38  O    7.132202   7.078222   5.541303   5.729323   6.026118
    39  H    4.757433   4.906338   3.571968   3.492553   4.446038
    40  H    5.790757   5.885785   4.069788   4.123240   4.709138
    41  H    7.658432   7.526320   6.342384   6.470206   6.892109
    42  H    6.834272   6.707877   5.480353   5.916271   5.906368
    43  H    8.063173   8.249221   5.676037   6.463013   5.236153
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.156365   0.000000
    28  H    2.191767   1.764321   0.000000
    29  C    1.524874   2.785211   3.344057   0.000000
    30  H    1.083927   2.411144   2.697743   2.181976   0.000000
    31  H    1.086807   3.042443   2.432408   2.166662   1.753230
    32  H    2.158493   2.761082   3.835138   1.084729   2.420315
    33  H    2.199163   3.835452   4.206794   1.083047   2.708572
    34  H    3.293232   3.365845   4.087617   2.182307   4.112310
    35  Cu   3.768922   3.830287   2.899680   4.026825   4.778580
    36  Cl   5.987131   6.027749   4.972533   6.171201   6.997172
    37  O    3.615319   4.227934   2.614915   4.513549   4.394972
    38  O    6.302972   6.606644   4.945963   7.156665   7.034467
    39  H    3.462844   4.550824   3.033471   4.340373   4.204444
    40  H    4.579468   5.072505   3.401130   5.483284   5.317946
    41  H    6.899121   7.382449   5.681168   7.781080   7.587830
    42  H    6.525464   6.800764   5.251815   7.196809   7.358017
    43  H    7.779480   6.734048   6.072411   8.087677   8.600852
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.045578   0.000000
    33  H    2.448464   1.753776   0.000000
    34  H    3.871789   2.319972   2.770789   0.000000
    35  Cu   3.616082   4.804660   4.618784   3.586466   0.000000
    36  Cl   5.665209   6.977058   6.611148   5.413157   2.273062
    37  O    2.998258   5.422671   4.951909   5.051292   2.162203
    38  O    5.661605   8.060382   7.558626   7.339547   3.830057
    39  H    2.615935   5.328510   4.585936   5.166656   2.740635
    40  H    3.932215   6.392915   5.896962   5.906098   2.676850
    41  H    6.155660   8.726304   8.091074   8.092279   4.651388
    42  H    5.923408   8.107722   7.580633   7.124855   3.580950
    43  H    7.855093   8.534077   8.880891   6.972073   4.511725
                   36         37         38         39         40
    36  Cl   0.000000
    37  O    3.383164   0.000000
    38  O    3.270805   2.695852   0.000000
    39  H    3.954320   0.956329   3.170600   0.000000
    40  H    3.211847   0.976328   1.733732   1.549310   0.000000
    41  H    4.001639   3.319928   0.956029   3.578185   2.361178
    42  H    2.511940   2.977192   0.960245   3.470105   2.142165
    43  H    3.675891   5.709338   5.242166   6.605391   5.504982
                   41         42         43
    41  H    0.000000
    42  H    1.540074   0.000000
    43  H    6.088656   4.786842   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.76D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.839420    1.639399   -0.447929
      2          6           0        3.227641    1.222800   -0.879548
      3          6           0        4.283547    1.270355    0.251271
      4          6           0        4.481183   -0.189942    0.651207
      5          6           0        4.329590   -0.935575   -0.657993
      6          7           0        3.198894   -0.204106   -1.332505
      7          8           0        1.666860    2.879054   -0.080203
      8          8           0        0.909690    0.868751   -0.437706
      9          1           0        5.454979   -0.362686    1.093427
     10          1           0        3.720964   -0.510306    1.357416
     11          1           0        5.198858    1.690191   -0.148793
     12          1           0        3.964181    1.889057    1.080581
     13          1           0        2.309134   -0.647978   -1.071116
     14          1           0        4.053201   -1.977115   -0.566953
     15          1           0        5.202702   -0.840574   -1.290299
     16          1           0        3.515037    1.848182   -1.716300
     17          1           0        2.453240    3.427570   -0.142353
     18          6           0       -3.384322   -0.918542   -0.595144
     19          6           0       -3.339534    0.572034   -0.788999
     20          8           0       -2.391422   -1.579730   -0.326902
     21          8           0       -4.558157   -1.451116   -0.754430
     22          1           0       -4.524598   -2.407022   -0.635099
     23          7           0       -1.955476    1.045280   -0.528591
     24          6           0       -2.019491    2.097980    0.536504
     25          1           0       -1.585589    1.460267   -1.371393
     26          6           0       -3.304832    1.797358    1.284267
     27          1           0       -2.068549    3.072030    0.060859
     28          1           0       -1.131655    2.049262    1.151273
     29          6           0       -4.253143    1.348290    0.177792
     30          1           0       -3.672113    2.667859    1.815523
     31          1           0       -3.152691    1.004945    2.012334
     32          1           0       -4.658939    2.207175   -0.345929
     33          1           0       -5.083094    0.747243    0.528383
     34          1           0       -3.617638    0.752597   -1.823145
     35         29           0       -0.689292   -0.493863   -0.169704
     36         17           0        0.713735   -2.238877   -0.561178
     37          8           0       -0.475027   -0.343532    1.976599
     38          8           0        1.792517   -1.711456    2.481226
     39          1           0       -1.197686   -0.657885    2.518365
     40          1           0        0.327117   -0.805531    2.286981
     41          1           0        1.916491   -2.258548    3.255379
     42          1           0        1.753665   -2.301354    1.724536
     43          1           0        3.258999   -0.273387   -2.341811
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4654173      0.1731690      0.1511448
 Leave Link  202 at Wed Aug 31 18:02:31 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2572.1580355742 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3028
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.15D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     226
 GePol: Fraction of low-weight points (<1% of avg)   =       7.46%
 GePol: Cavity surface area                          =    386.725 Ang**2
 GePol: Cavity volume                                =    428.874 Ang**3
 Leave Link  301 at Wed Aug 31 18:02:31 2022, MaxMem=  1073741824 cpu:         3.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.17D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.44D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   546   546   546   546   547 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Wed Aug 31 18:02:33 2022, MaxMem=  1073741824 cpu:        15.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug 31 18:02:34 2022, MaxMem=  1073741824 cpu:         3.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-32495.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999974    0.006762   -0.000100   -0.002294 Ang=   0.82 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.16878890734    
 Leave Link  401 at Wed Aug 31 18:02:50 2022, MaxMem=  1073741824 cpu:       229.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    27506352.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   3026.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.13D-15 for   3025   1296.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.99D-15 for   3026.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.81D-07 for   2241   2235.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.78D-15 for    567.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.97D-15 for   2434     89.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for      5.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.41D-16 for   3013   3005.
 E= -3055.53745118949    
 DIIS: error= 1.84D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.53745118949     IErMin= 1 ErrMin= 1.84D-02
 ErrMax= 1.84D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-01 BMatP= 3.99D-01
 IDIUse=3 WtCom= 8.16D-01 WtEn= 1.84D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.17D-02 MaxDP=1.61D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.36D-02    CP:  1.31D+00
 E= -3053.78588943068     Delta-E=        1.751561758811 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.46D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -3055.53745118949     IErMin= 1 ErrMin= 1.84D-02
 ErrMax= 5.46D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D+01 BMatP= 3.99D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.975D+00 0.248D-01
 Coeff:      0.975D+00 0.248D-01
 Gap=     0.407 Goal=   None    Shift=    0.000
 Gap=     0.372 Goal=   None    Shift=    0.000
 RMSDP=1.26D-01 MaxDP=2.78D+01 DE= 1.75D+00 OVMax= 2.39D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.51D-03    CP:  1.01D+00 -1.90D-02
 E= -3055.57395053646     Delta-E=       -1.788061105774 Rises=F Damp=F
 DIIS: error= 2.33D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57395053646     IErMin= 3 ErrMin= 2.33D-03
 ErrMax= 2.33D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.91D-02 BMatP= 3.99D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.872D-02 0.353D-01 0.973D+00
 Coeff:     -0.872D-02 0.353D-01 0.973D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.40D-03 MaxDP=4.23D-01 DE=-1.79D+00 OVMax= 8.64D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.01D-03    CP:  1.00D+00  1.67D-02  9.60D-01
 E= -3055.57783504778     Delta-E=       -0.003884511320 Rises=F Damp=F
 DIIS: error= 5.42D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57783504778     IErMin= 4 ErrMin= 5.42D-04
 ErrMax= 5.42D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-03 BMatP= 2.91D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.911D-02 0.100D-02 0.166D+00 0.842D+00
 Coeff:     -0.911D-02 0.100D-02 0.166D+00 0.842D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.20D-04 MaxDP=1.61D-01 DE=-3.88D-03 OVMax= 2.54D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.03D-04    CP:  9.95D-01  1.85D-02  9.63D-01  1.01D+00
 E= -3055.57802529229     Delta-E=       -0.000190244515 Rises=F Damp=F
 DIIS: error= 2.06D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57802529229     IErMin= 5 ErrMin= 2.06D-04
 ErrMax= 2.06D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.94D-04 BMatP= 1.43D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.362D-02-0.174D-02 0.269D-01 0.342D+00 0.636D+00
 Coeff:     -0.362D-02-0.174D-02 0.269D-01 0.342D+00 0.636D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.84D-04 MaxDP=4.71D-02 DE=-1.90D-04 OVMax= 1.45D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.63D-05    CP:  9.97D-01  1.74D-02  9.67D-01  9.89D-01  8.06D-01
 E= -3055.57809124332     Delta-E=       -0.000065951025 Rises=F Damp=F
 DIIS: error= 6.21D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57809124332     IErMin= 6 ErrMin= 6.21D-05
 ErrMax= 6.21D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.76D-05 BMatP= 2.94D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.660D-03-0.676D-03-0.432D-02-0.140D-01 0.211D+00 0.809D+00
 Coeff:     -0.660D-03-0.676D-03-0.432D-02-0.140D-01 0.211D+00 0.809D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.42D-04 MaxDP=3.64D-02 DE=-6.60D-05 OVMax= 1.14D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.61D-05    CP:  9.98D-01  1.58D-02  9.71D-01  9.64D-01  7.34D-01
                    CP:  1.13D+00
 E= -3055.57810436741     Delta-E=       -0.000013124098 Rises=F Damp=F
 DIIS: error= 4.57D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57810436741     IErMin= 7 ErrMin= 4.57D-05
 ErrMax= 4.57D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.29D-06 BMatP= 3.76D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.874D-04-0.649D-04-0.506D-02-0.513D-01 0.374D-02 0.339D+00
 Coeff-Com:  0.714D+00
 Coeff:      0.874D-04-0.649D-04-0.506D-02-0.513D-01 0.374D-02 0.339D+00
 Coeff:      0.714D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.08D-05 MaxDP=7.49D-03 DE=-1.31D-05 OVMax= 9.86D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.76D-05    CP:  9.98D-01  1.54D-02  9.73D-01  9.57D-01  7.35D-01
                    CP:  1.21D+00  1.14D+00
 E= -3055.57810975762     Delta-E=       -0.000005390207 Rises=F Damp=F
 DIIS: error= 4.11D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57810975762     IErMin= 8 ErrMin= 4.11D-05
 ErrMax= 4.11D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.02D-06 BMatP= 8.29D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-03 0.735D-04-0.103D-02-0.108D-01-0.314D-01-0.388D-01
 Coeff-Com:  0.221D+00 0.861D+00
 Coeff:      0.135D-03 0.735D-04-0.103D-02-0.108D-01-0.314D-01-0.388D-01
 Coeff:      0.221D+00 0.861D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.54D-05 MaxDP=4.05D-03 DE=-5.39D-06 OVMax= 1.08D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.65D-06    CP:  9.98D-01  1.54D-02  9.73D-01  9.55D-01  7.38D-01
                    CP:  1.24D+00  1.28D+00  1.34D+00
 E= -3055.57811388806     Delta-E=       -0.000004130437 Rises=F Damp=F
 DIIS: error= 3.90D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57811388806     IErMin= 9 ErrMin= 3.90D-05
 ErrMax= 3.90D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.10D-06 BMatP= 3.02D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.226D-05 0.285D-04 0.229D-02 0.155D-01-0.824D-02-0.134D+00
 Coeff-Com: -0.232D+00 0.888D-01 0.127D+01
 Coeff:      0.226D-05 0.285D-04 0.229D-02 0.155D-01-0.824D-02-0.134D+00
 Coeff:     -0.232D+00 0.888D-01 0.127D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.99D-05 MaxDP=3.61D-03 DE=-4.13D-06 OVMax= 1.65D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.73D-06    CP:  9.98D-01  1.52D-02  9.72D-01  9.50D-01  7.28D-01
                    CP:  1.26D+00  1.43D+00  1.81D+00  1.91D+00
 E= -3055.57811927052     Delta-E=       -0.000005382461 Rises=F Damp=F
 DIIS: error= 3.33D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57811927052     IErMin=10 ErrMin= 3.33D-05
 ErrMax= 3.33D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-06 BMatP= 2.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-03-0.702D-04 0.192D-02 0.978D-02 0.295D-01 0.324D-01
 Coeff-Com: -0.261D+00-0.968D+00 0.153D+00 0.200D+01
 Coeff:     -0.128D-03-0.702D-04 0.192D-02 0.978D-02 0.295D-01 0.324D-01
 Coeff:     -0.261D+00-0.968D+00 0.153D+00 0.200D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.63D-05 MaxDP=5.71D-03 DE=-5.38D-06 OVMax= 3.50D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.19D-05    CP:  9.98D-01  1.49D-02  9.72D-01  9.41D-01  7.09D-01
                    CP:  1.25D+00  1.65D+00  2.48D+00  3.00D+00  2.72D+00
 E= -3055.57812816393     Delta-E=       -0.000008893409 Rises=F Damp=F
 DIIS: error= 2.23D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57812816393     IErMin=11 ErrMin= 2.23D-05
 ErrMax= 2.23D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.41D-07 BMatP= 1.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.641D-04-0.515D-04-0.342D-02-0.837D-02 0.216D-01 0.153D+00
 Coeff-Com:  0.181D+00-0.314D+00-0.131D+01 0.484D+00 0.179D+01
 Coeff:     -0.641D-04-0.515D-04-0.342D-02-0.837D-02 0.216D-01 0.153D+00
 Coeff:      0.181D+00-0.314D+00-0.131D+01 0.484D+00 0.179D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.21D-05 MaxDP=5.10D-03 DE=-8.89D-06 OVMax= 4.52D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.30D-05    CP:  9.98D-01  1.49D-02  9.70D-01  9.38D-01  7.07D-01
                    CP:  1.18D+00  1.74D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -3055.57813463169     Delta-E=       -0.000006467765 Rises=F Damp=F
 DIIS: error= 8.68D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57813463169     IErMin=12 ErrMin= 8.68D-06
 ErrMax= 8.68D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.32D-07 BMatP= 8.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.322D-04 0.171D-04-0.280D-02-0.505D-02-0.165D-02 0.458D-01
 Coeff-Com:  0.164D+00 0.231D+00-0.497D+00-0.571D+00 0.549D+00 0.109D+01
 Coeff:      0.322D-04 0.171D-04-0.280D-02-0.505D-02-0.165D-02 0.458D-01
 Coeff:      0.164D+00 0.231D+00-0.497D+00-0.571D+00 0.549D+00 0.109D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.13D-05 MaxDP=3.55D-03 DE=-6.47D-06 OVMax= 2.09D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.38D-05    CP:  9.98D-01  1.49D-02  9.69D-01  9.39D-01  6.99D-01
                    CP:  1.13D+00  1.73D+00  2.94D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.54D+00
 E= -3055.57813567586     Delta-E=       -0.000001044163 Rises=F Damp=F
 DIIS: error= 3.21D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57813567586     IErMin=13 ErrMin= 3.21D-06
 ErrMax= 3.21D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.01D-08 BMatP= 2.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-04 0.803D-05-0.505D-03 0.188D-02-0.179D-02-0.140D-01
 Coeff-Com:  0.152D-02 0.766D-01 0.123D+00-0.169D+00-0.210D+00 0.237D+00
 Coeff-Com:  0.955D+00
 Coeff:      0.176D-04 0.803D-05-0.505D-03 0.188D-02-0.179D-02-0.140D-01
 Coeff:      0.152D-02 0.766D-01 0.123D+00-0.169D+00-0.210D+00 0.237D+00
 Coeff:      0.955D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.38D-06 MaxDP=3.07D-03 DE=-1.04D-06 OVMax= 4.05D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.92D-06    CP:  9.98D-01  1.49D-02  9.69D-01  9.41D-01  7.01D-01
                    CP:  1.12D+00  1.70D+00  2.82D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.66D+00  1.27D+00
 E= -3055.57813574335     Delta-E=       -0.000000067497 Rises=F Damp=F
 DIIS: error= 1.77D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57813574335     IErMin=14 ErrMin= 1.77D-06
 ErrMax= 1.77D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-08 BMatP= 5.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-05 0.438D-06 0.347D-03 0.112D-02 0.261D-03-0.862D-02
 Coeff-Com: -0.307D-01-0.451D-01 0.114D+00 0.956D-01-0.148D+00-0.165D+00
 Coeff-Com:  0.222D+00 0.963D+00
 Coeff:      0.125D-05 0.438D-06 0.347D-03 0.112D-02 0.261D-03-0.862D-02
 Coeff:     -0.307D-01-0.451D-01 0.114D+00 0.956D-01-0.148D+00-0.165D+00
 Coeff:      0.222D+00 0.963D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.29D-06 MaxDP=1.03D-03 DE=-6.75D-08 OVMax= 1.29D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.84D-07    CP:  9.98D-01  1.49D-02  9.69D-01  9.42D-01  7.01D-01
                    CP:  1.11D+00  1.68D+00  2.76D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.70D+00  1.39D+00  1.41D+00
 E= -3055.57813576128     Delta-E=       -0.000000017928 Rises=F Damp=F
 DIIS: error= 1.51D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57813576128     IErMin=15 ErrMin= 1.51D-06
 ErrMax= 1.51D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.34D-09 BMatP= 1.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.307D-05-0.156D-05 0.235D-03 0.102D-03 0.445D-03-0.659D-03
 Coeff-Com: -0.124D-01-0.331D-01 0.176D-01 0.734D-01-0.112D-01-0.120D+00
 Coeff-Com: -0.123D+00 0.395D+00 0.813D+00
 Coeff:     -0.307D-05-0.156D-05 0.235D-03 0.102D-03 0.445D-03-0.659D-03
 Coeff:     -0.124D-01-0.331D-01 0.176D-01 0.734D-01-0.112D-01-0.120D+00
 Coeff:     -0.123D+00 0.395D+00 0.813D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.50D-06 MaxDP=4.84D-04 DE=-1.79D-08 OVMax= 5.29D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.71D-07    CP:  9.98D-01  1.49D-02  9.68D-01  9.42D-01  7.01D-01
                    CP:  1.11D+00  1.67D+00  2.73D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.72D+00  1.44D+00  1.60D+00  1.19D+00
 E= -3055.57813577134     Delta-E=       -0.000000010055 Rises=F Damp=F
 DIIS: error= 1.36D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57813577134     IErMin=16 ErrMin= 1.36D-06
 ErrMax= 1.36D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.20D-09 BMatP= 6.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-05-0.100D-06-0.124D-03-0.491D-03-0.485D-05 0.401D-02
 Coeff-Com:  0.115D-01 0.137D-01-0.475D-01-0.300D-01 0.608D-01 0.610D-01
 Coeff-Com: -0.960D-01-0.402D+00 0.962D-02 0.142D+01
 Coeff:     -0.114D-05-0.100D-06-0.124D-03-0.491D-03-0.485D-05 0.401D-02
 Coeff:      0.115D-01 0.137D-01-0.475D-01-0.300D-01 0.608D-01 0.610D-01
 Coeff:     -0.960D-01-0.402D+00 0.962D-02 0.142D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.48D-06 MaxDP=7.33D-04 DE=-1.01D-08 OVMax= 7.20D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.05D-07    CP:  9.98D-01  1.49D-02  9.69D-01  9.42D-01  6.99D-01
                    CP:  1.11D+00  1.67D+00  2.71D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.73D+00  1.49D+00  1.62D+00  1.78D+00
                    CP:  2.27D+00
 E= -3055.57813578460     Delta-E=       -0.000000013267 Rises=F Damp=F
 DIIS: error= 1.14D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57813578460     IErMin=17 ErrMin= 1.14D-06
 ErrMax= 1.14D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.18D-09 BMatP= 4.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.276D-05 0.149D-05-0.327D-03-0.176D-03-0.537D-03 0.188D-02
 Coeff-Com:  0.190D-01 0.447D-01-0.390D-01-0.964D-01 0.356D-01 0.162D+00
 Coeff-Com:  0.940D-01-0.626D+00-0.945D+00 0.721D+00 0.163D+01
 Coeff:      0.276D-05 0.149D-05-0.327D-03-0.176D-03-0.537D-03 0.188D-02
 Coeff:      0.190D-01 0.447D-01-0.390D-01-0.964D-01 0.356D-01 0.162D+00
 Coeff:      0.940D-01-0.626D+00-0.945D+00 0.721D+00 0.163D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.09D-06 MaxDP=6.69D-04 DE=-1.33D-08 OVMax= 1.31D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.07D-06    CP:  9.98D-01  1.49D-02  9.69D-01  9.41D-01  6.97D-01
                    CP:  1.10D+00  1.66D+00  2.71D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.76D+00  1.57D+00  1.57D+00  2.47D+00
                    CP:  3.00D+00  2.42D+00
 E= -3055.57813580276     Delta-E=       -0.000000018155 Rises=F Damp=F
 DIIS: error= 7.34D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57813580276     IErMin=18 ErrMin= 7.34D-07
 ErrMax= 7.34D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.60D-09 BMatP= 3.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-05 0.550D-06-0.178D-04 0.401D-03-0.196D-03-0.291D-02
 Coeff-Com: -0.186D-02 0.685D-02 0.249D-01-0.148D-01-0.361D-01 0.140D-01
 Coeff-Com:  0.118D+00 0.668D-01-0.419D+00-0.891D+00 0.744D+00 0.139D+01
 Coeff:      0.141D-05 0.550D-06-0.178D-04 0.401D-03-0.196D-03-0.291D-02
 Coeff:     -0.186D-02 0.685D-02 0.249D-01-0.148D-01-0.361D-01 0.140D-01
 Coeff:      0.118D+00 0.668D-01-0.419D+00-0.891D+00 0.744D+00 0.139D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.65D-06 MaxDP=7.34D-04 DE=-1.82D-08 OVMax= 1.39D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.83D-07    CP:  9.98D-01  1.49D-02  9.69D-01  9.41D-01  6.94D-01
                    CP:  1.09D+00  1.66D+00  2.72D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.78D+00  1.64D+00  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.44D+00
 E= -3055.57813581428     Delta-E=       -0.000000011522 Rises=F Damp=F
 DIIS: error= 3.71D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57813581428     IErMin=19 ErrMin= 3.71D-07
 ErrMax= 3.71D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.03D-10 BMatP= 1.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.789D-06-0.248D-06 0.163D-03-0.647D-05 0.103D-03-0.106D-02
 Coeff-Com: -0.836D-02-0.198D-01 0.190D-01 0.416D-01-0.179D-01-0.726D-01
 Coeff-Com: -0.223D-01 0.313D+00 0.422D+00-0.523D+00-0.724D+00 0.245D+00
 Coeff-Com:  0.135D+01
 Coeff:     -0.789D-06-0.248D-06 0.163D-03-0.647D-05 0.103D-03-0.106D-02
 Coeff:     -0.836D-02-0.198D-01 0.190D-01 0.416D-01-0.179D-01-0.726D-01
 Coeff:     -0.223D-01 0.313D+00 0.422D+00-0.523D+00-0.724D+00 0.245D+00
 Coeff:      0.135D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.04D-06 MaxDP=6.30D-04 DE=-1.15D-08 OVMax= 8.73D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.78D-07    CP:  9.98D-01  1.48D-02  9.69D-01  9.40D-01  6.91D-01
                    CP:  1.09D+00  1.67D+00  2.74D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.79D+00  1.68D+00  1.26D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.03D+00
 E= -3055.57813581735     Delta-E=       -0.000000003067 Rises=F Damp=F
 DIIS: error= 1.92D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57813581735     IErMin=20 ErrMin= 1.92D-07
 ErrMax= 1.92D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-10 BMatP= 5.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.315D-06-0.188D-06 0.139D-04-0.557D-04 0.929D-04 0.551D-03
 Coeff-Com: -0.657D-03-0.406D-02-0.282D-02 0.872D-02 0.393D-02-0.103D-01
 Coeff-Com: -0.233D-01 0.293D-01 0.112D+00 0.992D-01-0.237D+00-0.197D+00
 Coeff-Com:  0.210D+00 0.101D+01
 Coeff:     -0.315D-06-0.188D-06 0.139D-04-0.557D-04 0.929D-04 0.551D-03
 Coeff:     -0.657D-03-0.406D-02-0.282D-02 0.872D-02 0.393D-02-0.103D-01
 Coeff:     -0.233D-01 0.293D-01 0.112D+00 0.992D-01-0.237D+00-0.197D+00
 Coeff:      0.210D+00 0.101D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.25D-07 MaxDP=1.27D-04 DE=-3.07D-09 OVMax= 1.93D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57813581792     Delta-E=       -0.000000000571 Rises=F Damp=F
 DIIS: error= 1.65D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57813581792     IErMin=20 ErrMin= 1.65D-07
 ErrMax= 1.65D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.49D-11 BMatP= 1.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.235D-06-0.540D-04 0.134D-04 0.123D-04 0.456D-03 0.246D-02
 Coeff-Com:  0.514D-02-0.607D-02-0.110D-01 0.542D-02 0.210D-01 0.390D-02
 Coeff-Com: -0.923D-01-0.123D+00 0.183D+00 0.191D+00-0.998D-01-0.391D+00
 Coeff-Com:  0.123D+00 0.119D+01
 Coeff:      0.235D-06-0.540D-04 0.134D-04 0.123D-04 0.456D-03 0.246D-02
 Coeff:      0.514D-02-0.607D-02-0.110D-01 0.542D-02 0.210D-01 0.390D-02
 Coeff:     -0.923D-01-0.123D+00 0.183D+00 0.191D+00-0.998D-01-0.391D+00
 Coeff:      0.123D+00 0.119D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.25D-07 MaxDP=7.85D-05 DE=-5.71D-10 OVMax= 1.14D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.65D-07    CP:  1.00D+00
 E= -3055.57813581810     Delta-E=       -0.000000000183 Rises=F Damp=F
 DIIS: error= 1.51D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57813581810     IErMin=20 ErrMin= 1.51D-07
 ErrMax= 1.51D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.07D-11 BMatP= 7.49D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.905D-05 0.374D-04-0.359D-04-0.456D-03-0.540D-03-0.120D-03
 Coeff-Com:  0.385D-02-0.236D-03-0.411D-02-0.258D-02 0.119D-01 0.169D-01
 Coeff-Com: -0.203D-01-0.118D+00 0.673D-01 0.145D+00 0.679D-02-0.615D+00
 Coeff-Com: -0.379D+00 0.189D+01
 Coeff:      0.905D-05 0.374D-04-0.359D-04-0.456D-03-0.540D-03-0.120D-03
 Coeff:      0.385D-02-0.236D-03-0.411D-02-0.258D-02 0.119D-01 0.169D-01
 Coeff:     -0.203D-01-0.118D+00 0.673D-01 0.145D+00 0.679D-02-0.615D+00
 Coeff:     -0.379D+00 0.189D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.85D-07 MaxDP=9.91D-05 DE=-1.83D-10 OVMax= 1.37D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.12D-08    CP:  1.00D+00  2.14D+00
 E= -3055.57813581836     Delta-E=       -0.000000000261 Rises=F Damp=F
 DIIS: error= 1.19D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57813581836     IErMin=20 ErrMin= 1.19D-07
 ErrMax= 1.19D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.23D-11 BMatP= 5.07D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.488D-04-0.375D-04 0.580D-04 0.214D-03-0.894D-04-0.366D-03
 Coeff-Com: -0.419D-03 0.652D-03-0.849D-03 0.503D-02 0.203D-01 0.168D-01
 Coeff-Com: -0.857D-01-0.360D-01 0.907D-01 0.164D+00-0.242D+00-0.874D+00
 Coeff-Com:  0.393D+00 0.155D+01
 Coeff:     -0.488D-04-0.375D-04 0.580D-04 0.214D-03-0.894D-04-0.366D-03
 Coeff:     -0.419D-03 0.652D-03-0.849D-03 0.503D-02 0.203D-01 0.168D-01
 Coeff:     -0.857D-01-0.360D-01 0.907D-01 0.164D+00-0.242D+00-0.874D+00
 Coeff:      0.393D+00 0.155D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.37D-07 MaxDP=6.11D-05 DE=-2.61D-10 OVMax= 1.62D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.15D-07    CP:  1.00D+00  3.00D+00  1.92D+00
 E= -3055.57813581862     Delta-E=       -0.000000000253 Rises=F Damp=F
 DIIS: error= 7.27D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57813581862     IErMin=20 ErrMin= 7.27D-08
 ErrMax= 7.27D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.69D-11 BMatP= 3.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.248D-04 0.125D-03-0.534D-04-0.311D-03-0.120D-02 0.933D-03
 Coeff-Com:  0.144D-02-0.248D-03-0.567D-02 0.971D-03 0.223D-01 0.470D-01
 Coeff-Com: -0.734D-01-0.642D-01 0.732D-01 0.405D+00-0.132D+00-0.147D+01
 Coeff-Com:  0.807D+00 0.139D+01
 Coeff:      0.248D-04 0.125D-03-0.534D-04-0.311D-03-0.120D-02 0.933D-03
 Coeff:      0.144D-02-0.248D-03-0.567D-02 0.971D-03 0.223D-01 0.470D-01
 Coeff:     -0.734D-01-0.642D-01 0.732D-01 0.405D+00-0.132D+00-0.147D+01
 Coeff:      0.807D+00 0.139D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.41D-07 MaxDP=7.00D-05 DE=-2.53D-10 OVMax= 1.83D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.61D-07    CP:  1.00D+00  3.00D+00  2.88D+00  3.00D+00
 E= -3055.57813581867     Delta-E=       -0.000000000057 Rises=F Damp=F
 DIIS: error= 2.44D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57813581867     IErMin=20 ErrMin= 2.44D-08
 ErrMax= 2.44D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.15D-12 BMatP= 1.69D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.269D-04 0.214D-04 0.788D-04-0.293D-03 0.140D-03 0.331D-03
 Coeff-Com:  0.486D-04-0.297D-02-0.629D-02 0.233D-02 0.360D-01-0.620D-02
 Coeff-Com: -0.419D-01-0.381D-01 0.164D+00 0.258D+00-0.418D+00-0.349D+00
 Coeff-Com:  0.276D+00 0.113D+01
 Coeff:      0.269D-04 0.214D-04 0.788D-04-0.293D-03 0.140D-03 0.331D-03
 Coeff:      0.486D-04-0.297D-02-0.629D-02 0.233D-02 0.360D-01-0.620D-02
 Coeff:     -0.419D-01-0.381D-01 0.164D+00 0.258D+00-0.418D+00-0.349D+00
 Coeff:      0.276D+00 0.113D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.85D-07 MaxDP=4.24D-05 DE=-5.73D-11 OVMax= 6.67D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.01D-07    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
 E= -3055.57813581867     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 1.04D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57813581867     IErMin=20 ErrMin= 1.04D-08
 ErrMax= 1.04D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.89D-13 BMatP= 3.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.434D-04 0.805D-04 0.629D-04-0.219D-03-0.123D-03 0.297D-03
 Coeff-Com:  0.752D-03-0.215D-02-0.552D-02-0.816D-03 0.149D-01 0.384D-02
 Coeff-Com: -0.249D-01-0.445D-01 0.770D-01 0.199D+00-0.215D+00-0.214D+00
 Coeff-Com:  0.191D+00 0.102D+01
 Coeff:      0.434D-04 0.805D-04 0.629D-04-0.219D-03-0.123D-03 0.297D-03
 Coeff:      0.752D-03-0.215D-02-0.552D-02-0.816D-03 0.149D-01 0.384D-02
 Coeff:     -0.249D-01-0.445D-01 0.770D-01 0.199D+00-0.215D+00-0.214D+00
 Coeff:      0.191D+00 0.102D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.63D-08 MaxDP=1.13D-05 DE=-1.82D-12 OVMax= 1.37D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  8.44D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.29D+00
 E= -3055.57813581862     Delta-E=        0.000000000052 Rises=F Damp=F
 DIIS: error= 7.20D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57813581867     IErMin=20 ErrMin= 7.20D-09
 ErrMax= 7.20D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.04D-13 BMatP= 5.89D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.351D-04 0.452D-04 0.382D-05-0.756D-04-0.424D-05 0.667D-03
 Coeff-Com:  0.112D-02-0.132D-02-0.705D-02 0.330D-02 0.877D-02 0.340D-02
 Coeff-Com: -0.402D-01-0.377D-01 0.122D+00 0.298D-01-0.101D+00-0.192D+00
 Coeff-Com:  0.205D+00 0.100D+01
 Coeff:     -0.351D-04 0.452D-04 0.382D-05-0.756D-04-0.424D-05 0.667D-03
 Coeff:      0.112D-02-0.132D-02-0.705D-02 0.330D-02 0.877D-02 0.340D-02
 Coeff:     -0.402D-01-0.377D-01 0.122D+00 0.298D-01-0.101D+00-0.192D+00
 Coeff:      0.205D+00 0.100D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.09D-08 MaxDP=2.74D-06 DE= 5.18D-11 OVMax= 3.99D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.34D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.35D+00  1.13D+00
 E= -3055.57813581867     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 6.86D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57813581867     IErMin=20 ErrMin= 6.86D-09
 ErrMax= 6.86D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-13 BMatP= 2.04D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.548D-05 0.173D-04 0.332D-05-0.102D-03-0.222D-04 0.929D-03
 Coeff-Com:  0.112D-02-0.257D-02-0.294D-02 0.261D-02 0.876D-02-0.363D-02
 Coeff-Com: -0.361D-01-0.982D-02 0.668D-01 0.256D-01-0.102D+00-0.217D+00
 Coeff-Com:  0.210D+00 0.106D+01
 Coeff:     -0.548D-05 0.173D-04 0.332D-05-0.102D-03-0.222D-04 0.929D-03
 Coeff:      0.112D-02-0.257D-02-0.294D-02 0.261D-02 0.876D-02-0.363D-02
 Coeff:     -0.361D-01-0.982D-02 0.668D-01 0.256D-01-0.102D+00-0.217D+00
 Coeff:      0.210D+00 0.106D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.93D-09 MaxDP=1.58D-06 DE=-4.91D-11 OVMax= 3.51D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.82D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.33D+00  9.98D-01  1.88D+00
 E= -3055.57813581853     Delta-E=        0.000000000137 Rises=F Damp=F
 DIIS: error= 5.98D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57813581867     IErMin=20 ErrMin= 5.98D-09
 ErrMax= 5.98D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.43D-14 BMatP= 1.12D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.387D-05 0.281D-04-0.101D-05-0.402D-03-0.436D-03 0.130D-02
 Coeff-Com:  0.453D-02-0.364D-02-0.596D-02 0.422D-03 0.294D-01 0.149D-01
 Coeff-Com: -0.949D-01 0.715D-02 0.805D-01 0.860D-01-0.228D+00-0.530D+00
 Coeff-Com:  0.405D+00 0.123D+01
 Coeff:      0.387D-05 0.281D-04-0.101D-05-0.402D-03-0.436D-03 0.130D-02
 Coeff:      0.453D-02-0.364D-02-0.596D-02 0.422D-03 0.294D-01 0.149D-01
 Coeff:     -0.949D-01 0.715D-02 0.805D-01 0.860D-01-0.228D+00-0.530D+00
 Coeff:      0.405D+00 0.123D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.45D-09 MaxDP=2.05D-06 DE= 1.37D-10 OVMax= 4.55D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  2.10D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.33D+00  9.05D-01  2.75D+00  1.85D+00
 E= -3055.57813581854     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 5.09D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3055.57813581867     IErMin=20 ErrMin= 5.09D-09
 ErrMax= 5.09D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.28D-14 BMatP= 7.43D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-04 0.689D-04 0.995D-04-0.610D-03-0.914D-03 0.135D-02
 Coeff-Com:  0.216D-02-0.124D-02-0.578D-02 0.235D-02 0.229D-01 0.273D-02
 Coeff-Com: -0.394D-01-0.110D-01 0.646D-01 0.104D+00-0.173D+00-0.523D+00
 Coeff-Com:  0.129D+00 0.143D+01
 Coeff:     -0.155D-04 0.689D-04 0.995D-04-0.610D-03-0.914D-03 0.135D-02
 Coeff:      0.216D-02-0.124D-02-0.578D-02 0.235D-02 0.229D-01 0.273D-02
 Coeff:     -0.394D-01-0.110D-01 0.646D-01 0.104D+00-0.173D+00-0.523D+00
 Coeff:      0.129D+00 0.143D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.74D-09 MaxDP=7.34D-07 DE=-2.73D-12 OVMax= 4.57D-07

 Error on total polarization charges =  0.01208
 SCF Done:  E(UBHandHLYP) =  -3055.57813582     A.U. after   30 cycles
            NFock= 30  Conv=0.47D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.044874821223D+03 PE=-1.234324161829D+04 EE= 3.670630625671D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
 Leave Link  502 at Wed Aug 31 18:14:53 2022, MaxMem=  1073741824 cpu:     11099.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.15250009D+03


 **** Warning!!: The largest beta MO coefficient is  0.15129418D+03

 Leave Link  801 at Wed Aug 31 18:14:54 2022, MaxMem=  1073741824 cpu:         4.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Wed Aug 31 18:14:58 2022, MaxMem=  1073741824 cpu:        46.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug 31 18:15:10 2022, MaxMem=  1073741824 cpu:         3.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     222
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug 31 18:28:47 2022, MaxMem=  1073741824 cpu:     12848.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.52D+02 2.43D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.04D+01 5.36D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.90D-01 9.95D-02.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.67D-03 6.01D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 3.40D-05 4.49D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 2.66D-07 3.25D-05.
    104 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 2.05D-09 2.61D-06.
     34 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 1.88D-11 2.63D-07.
      5 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 1.72D-13 2.38D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 7.63D-15 4.59D-09.
      2 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 2.72D-15 3.12D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   922 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.30 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug 31 19:37:11 2022, MaxMem=  1073741824 cpu:     64940.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     222
 Leave Link  701 at Wed Aug 31 19:37:36 2022, MaxMem=  1073741824 cpu:       349.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug 31 19:37:36 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug 31 19:46:40 2022, MaxMem=  1073741824 cpu:      8540.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.04533189D+00 2.50331385D+00-1.22089111D+00
 Polarizability= 2.37111600D+02-6.03913658D+00 2.25842445D+02
                 3.35689961D+00 5.64965214D+00 1.85953234D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000333206    0.000308112    0.000109966
      2        6           0.000175958   -0.000164180    0.000376091
      3        6          -0.000156114   -0.000323691   -0.000133906
      4        6          -0.000124312   -0.000057970   -0.000102158
      5        6          -0.000051081   -0.000157968    0.000011657
      6        7          -0.000081664   -0.000004931   -0.000107948
      7        8          -0.000148657   -0.000183100   -0.000254537
      8        8          -0.000266368   -0.000251036   -0.000002794
      9        1          -0.000034654    0.000029346    0.000006222
     10        1           0.000111577    0.000029363    0.000243152
     11        1          -0.000033751    0.000102276    0.000051878
     12        1           0.000057823    0.000306160    0.000497520
     13        1          -0.000043477   -0.000069700   -0.000095949
     14        1           0.000073548    0.000096847   -0.000110751
     15        1           0.000010192    0.000153405   -0.000043423
     16        1           0.000292309   -0.000254694   -0.000429636
     17        1          -0.000027028    0.000208541   -0.000030111
     18        6          -0.000005477    0.000277111    0.000178590
     19        6          -0.000060510    0.000037892   -0.000052080
     20        8           0.000083226   -0.000086477    0.000059632
     21        8          -0.000002733    0.000006105    0.000031090
     22        1          -0.000002079    0.000052039   -0.000030246
     23        7          -0.000053239   -0.000079351    0.000052153
     24        6           0.000074250    0.000048967   -0.000055493
     25        1          -0.000016569    0.000066252   -0.000006362
     26        6          -0.000083779   -0.000039327    0.000012510
     27        1           0.000010988    0.000008696    0.000011980
     28        1           0.000011201    0.000000651    0.000073123
     29        6           0.000015165    0.000178115   -0.000006198
     30        1           0.000007274    0.000017076    0.000011048
     31        1          -0.000015568   -0.000099437   -0.000151161
     32        1           0.000043091   -0.000012336    0.000013291
     33        1          -0.000017204    0.000017478   -0.000016089
     34        1          -0.000030172   -0.000096410    0.000064606
     35       29          -0.000092927   -0.000081841   -0.000109270
     36       17          -0.000034336    0.000108799    0.000057615
     37        8           0.000109898   -0.000045255    0.000107236
     38        8           0.000024886   -0.000007656   -0.000062863
     39        1          -0.000015831   -0.000060491   -0.000114517
     40        1          -0.000019970   -0.000044601    0.000032519
     41        1           0.000003266    0.000004815   -0.000021011
     42        1          -0.000003451   -0.000006191    0.000091874
     43        1          -0.000016910    0.000068597   -0.000157251
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000497520 RMS     0.000129796
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Wed Aug 31 19:46:41 2022, MaxMem=  1073741824 cpu:         5.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000656900 RMS     0.000116993
 Search for a local minimum.
 Step number   3 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11699D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.89D-05 DEPred=-7.83D-05 R= 6.25D-01
 TightC=F SS=  1.41D+00  RLast= 5.27D-01 DXNew= 2.5227D-01 1.5800D+00
 Trust test= 6.25D-01 RLast= 5.27D-01 DXMaxT set to 2.52D-01
 ITU=  1 -1  0
     Eigenvalues ---    0.00064   0.00086   0.00126   0.00168   0.00264
     Eigenvalues ---    0.00288   0.00394   0.00427   0.00455   0.00523
     Eigenvalues ---    0.00637   0.00776   0.01175   0.01308   0.01358
     Eigenvalues ---    0.01422   0.01516   0.01637   0.01775   0.01833
     Eigenvalues ---    0.01896   0.02011   0.02045   0.02247   0.02388
     Eigenvalues ---    0.02577   0.02741   0.03158   0.03405   0.03620
     Eigenvalues ---    0.03779   0.03851   0.03966   0.04138   0.04227
     Eigenvalues ---    0.04279   0.04388   0.04404   0.04480   0.04547
     Eigenvalues ---    0.04612   0.04771   0.04840   0.04930   0.04988
     Eigenvalues ---    0.05134   0.05206   0.05320   0.05523   0.05640
     Eigenvalues ---    0.05751   0.06327   0.06416   0.06497   0.06726
     Eigenvalues ---    0.06764   0.06848   0.06936   0.07230   0.07336
     Eigenvalues ---    0.07582   0.07906   0.08563   0.08651   0.09327
     Eigenvalues ---    0.09576   0.09889   0.10035   0.10386   0.10402
     Eigenvalues ---    0.10529   0.13922   0.15115   0.15831   0.15969
     Eigenvalues ---    0.17806   0.18409   0.22334   0.22408   0.23846
     Eigenvalues ---    0.23891   0.24967   0.25120   0.25538   0.26192
     Eigenvalues ---    0.26276   0.26686   0.28564   0.28845   0.29869
     Eigenvalues ---    0.31151   0.31250   0.31580   0.32270   0.34814
     Eigenvalues ---    0.35708   0.36018   0.36097   0.36165   0.36263
     Eigenvalues ---    0.36475   0.36765   0.36953   0.37019   0.37039
     Eigenvalues ---    0.37085   0.37133   0.37531   0.37657   0.40478
     Eigenvalues ---    0.46939   0.47595   0.50030   0.50519   0.51270
     Eigenvalues ---    0.55230   0.55331   0.55341   0.57575   0.57764
     Eigenvalues ---    0.75108   0.79781   0.97693
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2    1
 RFO step:  Lambda=-1.48615431D-05.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC= -1.13D-04 SmlDif=  1.00D-05
 RMS Error=  0.8351494574D-03 NUsed= 3 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.21936    0.23290    0.54774
 Iteration  1 RMS(Cart)=  0.06501070 RMS(Int)=  0.00133763
 Iteration  2 RMS(Cart)=  0.00309768 RMS(Int)=  0.00004919
 Iteration  3 RMS(Cart)=  0.00000774 RMS(Int)=  0.00004912
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004912
 ITry= 1 IFail=0 DXMaxC= 5.13D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85781   0.00019   0.00004  -0.00032  -0.00028   2.85753
    R2        2.46517  -0.00003  -0.00102   0.00038  -0.00064   2.46453
    R3        2.28211   0.00040   0.00037  -0.00001   0.00036   2.28247
    R4        2.92508   0.00011   0.00245   0.00043   0.00287   2.92795
    R5        2.82958  -0.00009   0.00105  -0.00028   0.00076   2.83034
    R6        2.04741   0.00025   0.00014  -0.00002   0.00013   2.04754
    R7        2.88546  -0.00003   0.00059   0.00036   0.00095   2.88641
    R8        2.04764  -0.00001  -0.00018   0.00002  -0.00016   2.04748
    R9        2.04627   0.00055   0.00067   0.00043   0.00110   2.04737
   R10        2.86152   0.00026  -0.00012   0.00010  -0.00001   2.86150
   R11        2.04726  -0.00003   0.00008   0.00001   0.00009   2.04735
   R12        2.05216   0.00008   0.00025  -0.00016   0.00009   2.05225
   R13        2.84621   0.00000  -0.00056  -0.00039  -0.00094   2.84527
   R14        2.04360  -0.00013  -0.00030  -0.00004  -0.00033   2.04327
   R15        2.04507   0.00005   0.00024   0.00008   0.00032   2.04538
   R16        1.94285   0.00004  -0.00012   0.00007  -0.00005   1.94281
   R17        1.91517   0.00015   0.00053   0.00025   0.00078   1.91595
   R18        1.81564   0.00010  -0.00024   0.00012  -0.00013   1.81551
   R19        4.00215   0.00005  -0.01013   0.00968  -0.00045   4.00171
   R20        2.84176  -0.00013   0.00041  -0.00034   0.00008   2.84184
   R21        2.31055   0.00018   0.00039  -0.00019   0.00012   2.31067
   R22        2.45439  -0.00002   0.00002   0.00015   0.00017   2.45456
   R23        2.80762  -0.00005  -0.00044   0.00004  -0.00023   2.80739
   R24        2.91039  -0.00006  -0.00211   0.00113  -0.00095   2.90944
   R25        2.05225  -0.00007  -0.00005  -0.00017  -0.00022   2.05203
   R26        3.82690  -0.00002   0.00108   0.00231   0.00331   3.83021
   R27        1.82153  -0.00004  -0.00008   0.00000  -0.00008   1.82145
   R28        2.83251   0.00002   0.00128  -0.00054   0.00075   2.83326
   R29        1.90792   0.00003  -0.00013   0.00012  -0.00001   1.90791
   R30        3.82686   0.00007   0.00263  -0.00040   0.00228   3.82915
   R31        2.86692   0.00003   0.00055  -0.00034   0.00013   2.86706
   R32        2.05052   0.00000  -0.00005   0.00008   0.00003   2.05056
   R33        2.04280   0.00005  -0.00009   0.00005  -0.00004   2.04276
   R34        2.88159  -0.00013  -0.00089   0.00023  -0.00072   2.88088
   R35        2.04833   0.00001   0.00002   0.00000   0.00002   2.04835
   R36        2.05377  -0.00002   0.00066  -0.00024   0.00042   2.05419
   R37        2.04984  -0.00004   0.00009  -0.00008   0.00001   2.04985
   R38        2.04666   0.00001  -0.00006   0.00004  -0.00002   2.04664
   R39        4.29546  -0.00011   0.00069  -0.00191  -0.00122   4.29425
   R40        4.08597   0.00003   0.00484  -0.00340   0.00144   4.08741
   R41        1.80720  -0.00003  -0.00006   0.00016   0.00010   1.80730
   R42        1.84499   0.00005  -0.00030   0.00027  -0.00002   1.84497
   R43        3.27628   0.00003   0.00429  -0.00281   0.00148   3.27776
   R44        1.80663  -0.00002   0.00005  -0.00003   0.00003   1.80666
   R45        1.81460  -0.00007   0.00006  -0.00041  -0.00035   1.81425
    A1        2.05292   0.00006   0.00637  -0.00077   0.00560   2.05852
    A2        2.13334   0.00046  -0.00602   0.00093  -0.00508   2.12826
    A3        2.09693  -0.00052  -0.00041  -0.00017  -0.00057   2.09636
    A4        1.99240  -0.00033  -0.00637  -0.00034  -0.00669   1.98571
    A5        1.90840   0.00019  -0.00277   0.00087  -0.00188   1.90653
    A6        1.88064   0.00019   0.01130   0.00067   0.01195   1.89260
    A7        1.83731   0.00021  -0.00001   0.00064   0.00060   1.83791
    A8        1.94500   0.00008   0.00042  -0.00022   0.00021   1.94521
    A9        1.89814  -0.00035  -0.00312  -0.00171  -0.00482   1.89331
   A10        1.82375  -0.00007   0.00084   0.00034   0.00114   1.82488
   A11        1.89485  -0.00005  -0.00129  -0.00015  -0.00143   1.89342
   A12        1.95613   0.00018   0.00119   0.00048   0.00168   1.95781
   A13        1.93684  -0.00002   0.00018   0.00011   0.00030   1.93714
   A14        1.96494   0.00005   0.00036  -0.00036   0.00001   1.96495
   A15        1.88654  -0.00009  -0.00125  -0.00039  -0.00165   1.88489
   A16        1.80443  -0.00012   0.00002   0.00067   0.00069   1.80511
   A17        1.95601  -0.00006  -0.00111  -0.00044  -0.00155   1.95446
   A18        1.94106   0.00007   0.00124  -0.00023   0.00101   1.94207
   A19        1.94377   0.00003  -0.00024  -0.00013  -0.00036   1.94341
   A20        1.92506   0.00017   0.00050   0.00043   0.00094   1.92601
   A21        1.89310  -0.00009  -0.00036  -0.00027  -0.00063   1.89247
   A22        1.79590   0.00015  -0.00113  -0.00009  -0.00123   1.79467
   A23        2.01202   0.00002   0.00141   0.00042   0.00184   2.01386
   A24        1.96185  -0.00006  -0.00105  -0.00008  -0.00113   1.96072
   A25        1.88975  -0.00008   0.00196   0.00005   0.00202   1.89177
   A26        1.87694  -0.00008  -0.00107  -0.00033  -0.00140   1.87553
   A27        1.91764   0.00004  -0.00019  -0.00003  -0.00022   1.91742
   A28        1.88906  -0.00022  -0.00235  -0.00061  -0.00300   1.88606
   A29        1.92957   0.00017  -0.00136   0.00076  -0.00059   1.92898
   A30        1.94472  -0.00005  -0.00030  -0.00037  -0.00066   1.94406
   A31        1.90304   0.00003   0.00433   0.00013   0.00447   1.90751
   A32        1.94795   0.00014   0.00097  -0.00001   0.00096   1.94892
   A33        1.84940  -0.00006  -0.00112   0.00016  -0.00097   1.84843
   A34        1.99985   0.00031   0.00346   0.00037   0.00383   2.00368
   A35        2.14136   0.00009   0.00015   0.00028   0.00057   2.14193
   A36        2.00155  -0.00009  -0.00003  -0.00038  -0.00048   2.00106
   A37        2.14015  -0.00001  -0.00014   0.00012  -0.00009   2.14006
   A38        1.89745  -0.00007  -0.00096   0.00013  -0.00074   1.89671
   A39        1.98341  -0.00003   0.00029  -0.00087  -0.00075   1.98266
   A40        1.85452   0.00004  -0.00139   0.00130  -0.00007   1.85445
   A41        1.85672   0.00007  -0.00077   0.00012  -0.00050   1.85622
   A42        1.93104   0.00002   0.00105  -0.00010   0.00088   1.93192
   A43        1.94127  -0.00003   0.00180  -0.00058   0.00120   1.94246
   A44        1.99283  -0.00007   0.00028  -0.00028   0.00008   1.99292
   A45        1.93906   0.00000   0.00027  -0.00019   0.00008   1.93914
   A46        1.88438  -0.00003  -0.00020  -0.00028  -0.00036   1.88401
   A47        1.90276   0.00000  -0.00005  -0.00020  -0.00031   1.90245
   A48        1.95135   0.00008   0.00028   0.00070   0.00111   1.95246
   A49        1.89668   0.00003   0.00110   0.00015   0.00125   1.89793
   A50        2.02034  -0.00006  -0.00741   0.00226  -0.00532   2.01503
   A51        1.80418  -0.00002   0.00682  -0.00283   0.00399   1.80816
   A52        1.82064  -0.00007  -0.00087  -0.00044  -0.00114   1.81951
   A53        1.89747   0.00007   0.00092  -0.00007   0.00083   1.89830
   A54        1.91493   0.00000   0.00037   0.00010   0.00039   1.91532
   A55        1.93438  -0.00002   0.00001   0.00017   0.00012   1.93450
   A56        1.98953   0.00003  -0.00102   0.00033  -0.00072   1.98881
   A57        1.90379  -0.00001   0.00063  -0.00012   0.00054   1.90433
   A58        1.80041   0.00007  -0.00157   0.00015  -0.00140   1.79900
   A59        1.94928  -0.00003   0.00035   0.00025   0.00056   1.94985
   A60        1.93485   0.00000   0.00072  -0.00117  -0.00043   1.93442
   A61        1.96213  -0.00002   0.00156  -0.00030   0.00122   1.96336
   A62        1.93739  -0.00008  -0.00201   0.00071  -0.00127   1.93612
   A63        1.88037   0.00006   0.00086   0.00033   0.00119   1.88155
   A64        1.80803  -0.00007  -0.00356   0.00097  -0.00239   1.80564
   A65        1.89434   0.00003   0.00038  -0.00005   0.00030   1.89463
   A66        1.95851   0.00000   0.00030  -0.00008   0.00013   1.95864
   A67        1.92816   0.00006   0.00049   0.00003   0.00046   1.92862
   A68        1.98790  -0.00001   0.00148  -0.00054   0.00089   1.98878
   A69        1.88497  -0.00001   0.00077  -0.00027   0.00054   1.88551
   A70        1.53142  -0.00011   0.00541  -0.00292   0.00246   1.53388
   A71        1.57691   0.00010  -0.00804   0.00030  -0.00768   1.56923
   A72        1.57686   0.00007   0.00558  -0.00154   0.00401   1.58087
   A73        1.43866  -0.00003  -0.00106  -0.00046  -0.00144   1.43722
   A74        1.66473   0.00007   0.00275   0.00088   0.00354   1.66826
   A75        1.76973  -0.00007   0.00264   0.00830   0.01095   1.78068
   A76        2.79017   0.00010   0.00981   0.00016   0.00997   2.80014
   A77        1.75690   0.00004  -0.00787   0.00237  -0.00555   1.75135
   A78        1.73470  -0.00014  -0.00206  -0.00283  -0.00485   1.72985
   A79        2.05398  -0.00013  -0.00131  -0.00747  -0.00880   2.04519
   A80        1.94345   0.00010   0.00019  -0.00053  -0.00031   1.94314
   A81        1.86001   0.00001   0.00102  -0.00128  -0.00018   1.85984
   A82        2.09364   0.00001  -0.00211   0.00135  -0.00077   2.09288
   A83        1.77064   0.00002  -0.00429   0.00570   0.00141   1.77205
   A84        1.86691  -0.00005  -0.00131   0.00034  -0.00098   1.86593
   A85        3.06536   0.00044   0.09088  -0.00094   0.08978   3.15514
   A86        2.97008  -0.00014   0.00434  -0.00338   0.00103   2.97110
   A87        3.01985  -0.00004  -0.01150   0.00862  -0.00287   3.01698
   A88        3.04498  -0.00066   0.03672   0.00421   0.04081   3.08580
   A89        2.96404   0.00003  -0.01028  -0.00596  -0.01627   2.94778
   A90        3.31868  -0.00009  -0.00367  -0.00345  -0.00710   3.31159
    D1        1.14402   0.00002   0.06440   0.00762   0.07197   1.21599
    D2       -3.08658   0.00021   0.05853   0.00882   0.06726  -3.01933
    D3       -1.02628   0.00000   0.05970   0.00763   0.06726  -0.95902
    D4       -1.99878   0.00004   0.07630   0.00796   0.08435  -1.91443
    D5        0.05380   0.00023   0.07043   0.00916   0.07964   0.13344
    D6        2.11410   0.00003   0.07160   0.00797   0.07965   2.19375
    D7        0.02708   0.00009   0.01259   0.00020   0.01285   0.03993
    D8       -3.11333   0.00006   0.00089  -0.00013   0.00070  -3.11262
    D9       -2.67386  -0.00021  -0.06004  -0.00926  -0.06919  -2.74306
   D10        0.11672  -0.00012  -0.04932  -0.00895  -0.05812   0.05859
   D11        1.85120  -0.00027  -0.05105  -0.01175  -0.06278   1.78842
   D12        0.55613  -0.00018  -0.11781  -0.00984  -0.12773   0.42840
   D13       -2.93648  -0.00008  -0.10710  -0.00953  -0.11666  -3.05313
   D14       -1.20199  -0.00024  -0.10883  -0.01233  -0.12131  -1.32330
   D15        1.80511   0.00019   0.00932   0.00847   0.01779   1.82290
   D16       -2.41026   0.00010   0.00935   0.00870   0.01805  -2.39221
   D17       -0.32768   0.00007   0.00768   0.00842   0.01610  -0.31158
   D18       -0.28784   0.00000   0.01636   0.00715   0.02351  -0.26433
   D19        1.77998  -0.00009   0.01639   0.00739   0.02377   1.80374
   D20       -2.42063  -0.00012   0.01471   0.00710   0.02182  -2.39881
   D21       -2.34259   0.00025   0.01986   0.00893   0.02879  -2.31380
   D22       -0.27478   0.00016   0.01989   0.00916   0.02905  -0.24573
   D23        1.80780   0.00013   0.01821   0.00888   0.02710   1.83490
   D24       -2.29159   0.00012  -0.01055  -0.00750  -0.01806  -2.30965
   D25       -0.20835   0.00013  -0.00752  -0.00727  -0.01480  -0.22315
   D26        1.84344   0.00013  -0.00997  -0.00683  -0.01679   1.82665
   D27       -0.14390  -0.00005  -0.01968  -0.00704  -0.02673  -0.17063
   D28        1.93934  -0.00004  -0.01665  -0.00681  -0.02347   1.91587
   D29       -2.29206  -0.00004  -0.01910  -0.00637  -0.02546  -2.31752
   D30        1.94226  -0.00002  -0.02077  -0.00782  -0.02858   1.91368
   D31       -2.25768  -0.00001  -0.01773  -0.00759  -0.02533  -2.28301
   D32       -0.20589  -0.00001  -0.02018  -0.00714  -0.02732  -0.23321
   D33        0.60817  -0.00005  -0.00726  -0.00474  -0.01200   0.59617
   D34        2.70335  -0.00011  -0.00810  -0.00471  -0.01281   2.69054
   D35       -1.45746  -0.00021  -0.00847  -0.00552  -0.01399  -1.47144
   D36       -1.43083   0.00006  -0.00630  -0.00481  -0.01110  -1.44194
   D37        0.66434   0.00000  -0.00714  -0.00477  -0.01191   0.65243
   D38        2.78672  -0.00010  -0.00750  -0.00559  -0.01309   2.77363
   D39        2.73518   0.00016  -0.00506  -0.00413  -0.00920   2.72598
   D40       -1.45283   0.00009  -0.00590  -0.00410  -0.01001  -1.46284
   D41        0.66955  -0.00001  -0.00627  -0.00492  -0.01119   0.65836
   D42       -0.69125  -0.00010  -0.00510   0.00026  -0.00484  -0.69609
   D43       -2.74445  -0.00011  -0.00746   0.00004  -0.00742  -2.75187
   D44        1.32275  -0.00013  -0.00747  -0.00022  -0.00768   1.31507
   D45       -2.79477   0.00003  -0.00367   0.00044  -0.00323  -2.79799
   D46        1.43522   0.00002  -0.00603   0.00023  -0.00581   1.42941
   D47       -0.78077   0.00000  -0.00604  -0.00003  -0.00607  -0.78684
   D48        1.38547   0.00000  -0.00340   0.00057  -0.00283   1.38264
   D49       -0.66773  -0.00001  -0.00576   0.00036  -0.00540  -0.67314
   D50       -2.88372  -0.00003  -0.00576   0.00010  -0.00567  -2.88939
   D51        0.52192   0.00007   0.01556   0.00422   0.01977   0.54170
   D52       -1.57797  -0.00003   0.01607   0.00359   0.01967  -1.55831
   D53        2.66811  -0.00006   0.01419   0.00333   0.01751   2.68563
   D54        2.65959   0.00014   0.01753   0.00469   0.02221   2.68180
   D55        0.55969   0.00004   0.01804   0.00406   0.02211   0.58180
   D56       -1.47741   0.00001   0.01616   0.00379   0.01995  -1.45746
   D57       -1.55235   0.00010   0.01777   0.00450   0.02227  -1.53008
   D58        2.63094   0.00001   0.01828   0.00387   0.02216   2.65310
   D59        0.59384  -0.00002   0.01640   0.00360   0.02000   0.61385
   D60       -0.05233  -0.00002  -0.01457   0.01119  -0.00335  -0.05568
   D61       -2.11625  -0.00004  -0.01314   0.01149  -0.00176  -2.11800
   D62        2.02651  -0.00002  -0.01460   0.01185  -0.00275   2.02377
   D63        3.10595   0.00000  -0.01283   0.00967  -0.00312   3.10283
   D64        1.04204  -0.00001  -0.01139   0.00997  -0.00153   1.04051
   D65       -1.09839   0.00001  -0.01285   0.01033  -0.00251  -1.10090
   D66       -0.00106   0.00000   0.01000  -0.00997  -0.00002  -0.00108
   D67        3.12252  -0.00002   0.00812  -0.00834  -0.00027   3.12225
   D68        3.12290  -0.00004  -0.00147   0.00187   0.00039   3.12329
   D69       -0.00201  -0.00002   0.00027   0.00035   0.00062  -0.00139
   D70       -2.16486   0.00007   0.02087  -0.00962   0.01131  -2.15355
   D71        2.06075   0.00005   0.01969  -0.00953   0.01019   2.07094
   D72        0.07693   0.00003   0.01130  -0.00637   0.00493   0.08186
   D73       -0.02255   0.00003   0.02022  -0.01052   0.00970  -0.01286
   D74       -2.08013   0.00001   0.01904  -0.01043   0.00858  -2.07155
   D75        2.21924  -0.00001   0.01066  -0.00727   0.00332   2.22255
   D76        2.08808   0.00005   0.02252  -0.01121   0.01134   2.09942
   D77        0.03051   0.00003   0.02134  -0.01112   0.01022   0.04072
   D78       -1.95331   0.00001   0.01295  -0.00796   0.00495  -1.94836
   D79        1.70897  -0.00011  -0.02258   0.00870  -0.01380   1.69518
   D80       -2.52468  -0.00005  -0.02364   0.00920  -0.01434  -2.53902
   D81       -0.44292  -0.00004  -0.02224   0.00878  -0.01340  -0.45632
   D82       -0.37826  -0.00004  -0.02105   0.00897  -0.01211  -0.39036
   D83        1.67128   0.00001  -0.02211   0.00947  -0.01265   1.65863
   D84       -2.53015   0.00002  -0.02071   0.00905  -0.01171  -2.54186
   D85       -2.48231  -0.00009  -0.02287   0.00935  -0.01354  -2.49585
   D86       -0.43278  -0.00004  -0.02393   0.00985  -0.01409  -0.44686
   D87        1.64898  -0.00003  -0.02254   0.00943  -0.01315   1.63583
   D88        0.03796   0.00001  -0.00190   0.00423   0.00236   0.04032
   D89       -2.75200  -0.00009  -0.01161   0.00413  -0.00741  -2.75941
   D90        1.77312   0.00005  -0.01041   0.00573  -0.00472   1.76839
   D91        0.41825  -0.00003  -0.01159   0.00801  -0.00357   0.41468
   D92       -1.64634   0.00000  -0.01159   0.00807  -0.00351  -1.64985
   D93        2.55619  -0.00004  -0.01312   0.00820  -0.00488   2.55130
   D94        2.47973  -0.00003  -0.01115   0.00769  -0.00345   2.47628
   D95        0.41513   0.00000  -0.01115   0.00776  -0.00339   0.41175
   D96       -1.66552  -0.00003  -0.01268   0.00788  -0.00477  -1.67029
   D97       -1.78362  -0.00007  -0.00628   0.00559  -0.00077  -1.78439
   D98        2.43497  -0.00004  -0.00627   0.00565  -0.00071   2.43426
   D99        0.35431  -0.00008  -0.00780   0.00578  -0.00208   0.35223
   D100       2.89964   0.00000  -0.01624  -0.00409  -0.02037   2.87927
   D101      -0.06440  -0.00003  -0.00596   0.00186  -0.00411  -0.06851
   D102       1.41863   0.00005  -0.00444   0.00310  -0.00135   1.41728
   D103      -1.81399   0.00005  -0.00929  -0.00631  -0.01562  -1.82961
   D104      -1.21606  -0.00002  -0.02222  -0.00204  -0.02422  -1.24028
   D105       2.10309  -0.00004  -0.01194   0.00391  -0.00796   2.09513
   D106      -2.69706   0.00003  -0.01042   0.00515  -0.00520  -2.70226
   D107       0.35350   0.00003  -0.01528  -0.00425  -0.01947   0.33403
   D108       0.85547  -0.00003  -0.02023  -0.00257  -0.02283   0.83264
   D109      -2.10857  -0.00006  -0.00995   0.00339  -0.00656  -2.11514
   D110      -0.62554   0.00002  -0.00844   0.00463  -0.00380  -0.62934
   D111       2.42502   0.00002  -0.01329  -0.00478  -0.01808   2.40695
   D112      -0.64819  -0.00004  -0.00198  -0.00222  -0.00427  -0.65246
   D113      -2.75939  -0.00004  -0.00307  -0.00208  -0.00517  -2.76456
   D114       1.42666  -0.00009  -0.00488  -0.00186  -0.00676   1.41990
   D115       1.39098   0.00000  -0.00138  -0.00247  -0.00387   1.38711
   D116      -0.72022   0.00000  -0.00246  -0.00232  -0.00477  -0.72499
   D117      -2.81736  -0.00006  -0.00427  -0.00211  -0.00636  -2.82372
   D118      -2.73646  -0.00001  -0.00130  -0.00224  -0.00361  -2.74007
   D119       1.43552  -0.00001  -0.00239  -0.00210  -0.00450   1.43102
   D120      -0.66161  -0.00006  -0.00420  -0.00188  -0.00609  -0.66771
   D121       0.62852   0.00005   0.01412  -0.00413   0.01006   0.63858
   D122      -1.39723   0.00002   0.01536  -0.00460   0.01078  -1.38645
   D123       2.76097  -0.00001   0.01292  -0.00388   0.00910   2.77007
   D124       2.73096   0.00005   0.01437  -0.00389   0.01050   2.74146
   D125       0.70520   0.00001   0.01560  -0.00436   0.01122   0.71642
   D126      -1.41978  -0.00001   0.01316  -0.00364   0.00954  -1.41024
   D127      -1.44456   0.00005   0.01512  -0.00318   0.01196  -1.43260
   D128       2.81287   0.00002   0.01636  -0.00365   0.01269   2.82556
   D129       0.68788   0.00000   0.01392  -0.00293   0.01100   0.69889
   D130       2.86106  -0.00007   0.03576   0.00940   0.04518   2.90624
   D131      -1.26788  -0.00008   0.03654   0.00105   0.03757  -1.23030
   D132      -0.14264   0.00006   0.03137   0.01130   0.04267  -0.09997
   D133       2.01161   0.00006   0.03215   0.00296   0.03506   2.04667
   D134       1.32919   0.00003   0.02929   0.01266   0.04194   1.37113
   D135      -2.79975   0.00002   0.03007   0.00432   0.03433  -2.76541
   D136      -1.84413   0.00004   0.02852   0.00942   0.03801  -1.80612
   D137       0.31012   0.00003   0.02930   0.00108   0.03040   0.34052
   D138      -2.49587   0.00001   0.00390  -0.02155  -0.01769  -2.51355
   D139      -0.47017   0.00000  -0.00152  -0.01518  -0.01674  -0.48691
   D140      -0.27350  -0.00004   0.00384  -0.03244  -0.02856  -0.30207
   D141       1.75220  -0.00005  -0.00158  -0.02607  -0.02762   1.72458
         Item               Value     Threshold  Converged?
 Maximum Force            0.000657     0.000450     NO 
 RMS     Force            0.000117     0.000300     YES
 Maximum Displacement     0.512721     0.001800     NO 
 RMS     Displacement     0.065581     0.001200     NO 
 Predicted change in Energy=-4.978626D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug 31 19:46:47 2022, MaxMem=  1073741824 cpu:        80.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.822371    1.645659   -0.469329
      2          6           0        3.226605    1.247977   -0.864979
      3          6           0        4.248756    1.326519    0.296785
      4          6           0        4.481345   -0.127549    0.702495
      5          6           0        4.373764   -0.879554   -0.607408
      6          7           0        3.229881   -0.185756   -1.298177
      7          8           0        1.596770    2.900694   -0.195736
      8          8           0        0.927346    0.838286   -0.392276
      9          1           0        5.452680   -0.270347    1.160641
     10          1           0        3.720225   -0.469185    1.397752
     11          1           0        5.160843    1.775556   -0.077909
     12          1           0        3.888784    1.935045    1.117713
     13          1           0        2.347219   -0.643354   -1.036494
     14          1           0        4.133059   -1.930075   -0.520400
     15          1           0        5.251986   -0.753670   -1.227412
     16          1           0        3.532763    1.861029   -1.704284
     17          1           0        2.355380    3.479836   -0.305742
     18          6           0       -3.390630   -0.873576   -0.655536
     19          6           0       -3.325099    0.624437   -0.770371
     20          8           0       -2.409427   -1.561413   -0.412123
     21          8           0       -4.569450   -1.381201   -0.855110
     22          1           0       -4.549746   -2.342354   -0.785557
     23          7           0       -1.939136    1.064609   -0.466428
     24          6           0       -2.004186    2.049017    0.662555
     25          1           0       -1.555511    1.526643   -1.278028
     26          6           0       -3.303819    1.718240    1.372046
     27          1           0       -2.034204    3.052089    0.249757
     28          1           0       -1.126380    1.948769    1.285398
     29          6           0       -4.241461    1.359539    0.224769
     30          1           0       -3.665872    2.555853    1.957065
     31          1           0       -3.173071    0.874615    2.044975
     32          1           0       -4.619017    2.257606   -0.252273
     33          1           0       -5.090045    0.756157    0.522771
     34          1           0       -3.586722    0.862258   -1.797087
     35         29           0       -0.693561   -0.507788   -0.180091
     36         17           0        0.696970   -2.247674   -0.630755
     37          8           0       -0.486387   -0.452271    1.972214
     38          8           0        1.809779   -1.792716    2.425385
     39          1           0       -1.204634   -0.814170    2.489721
     40          1           0        0.324839   -0.911183    2.262909
     41          1           0        1.946921   -2.360257    3.182425
     42          1           0        1.781308   -2.360829    1.651984
     43          1           0        3.296787   -0.267146   -2.306567
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512139   0.000000
     3  C    2.564395   1.549405   0.000000
     4  C    3.404054   2.433808   1.527420   0.000000
     5  C    3.592405   2.430783   2.387457   1.514243   0.000000
     6  N    2.454008   1.497752   2.422599   2.360559   1.505652
     7  O    1.304171   2.415724   3.123080   4.277598   4.708657
     8  O    1.207832   2.382832   3.427089   3.842170   3.856819
     9  H    4.416675   3.371032   2.178454   1.083411   2.158979
    10  H    3.400060   2.883099   2.171641   1.086002   2.148531
    11  H    3.363849   2.153856   1.083481   2.166230   2.819481
    12  H    2.621547   2.200367   1.083423   2.185824   3.336648
    13  H    2.415931   2.092814   3.045304   2.800827   2.084896
    14  H    4.257671   3.322711   3.359551   2.205873   1.081250
    15  H    4.253673   2.870561   2.767098   2.170358   1.082370
    16  H    2.120599   1.083512   2.191488   3.262949   3.069400
    17  H    1.917045   2.460279   2.929963   4.306912   4.813435
    18  C    5.792806   6.952169   8.006719   8.023017   7.764546
    19  C    5.256421   6.581989   7.680821   7.979686   7.846084
    20  O    5.310057   6.313684   7.292058   7.126085   6.820172
    21  O    7.082802   8.227463   9.296202   9.269017   8.960697
    22  H    7.523837   8.565536   9.594046   9.417020   9.044366
    23  N    3.806121   5.184336   6.240280   6.634018   6.606992
    24  C    4.010785   5.507831   6.305162   6.841136   7.132151
    25  H    3.475377   4.808003   6.017441   6.565246   6.433958
    26  C    5.447362   6.918950   7.638784   8.028949   8.343384
    27  H    4.167529   5.672174   6.515779   7.264120   7.566677
    28  H    3.444717   4.905477   5.500603   6.008116   6.467898
    29  C    6.110130   7.547980   8.490586   8.861546   8.940255
    30  H    6.069321   7.561793   8.179800   8.669011   9.111218
    31  H    5.645411   7.040105   7.638318   7.835602   8.189442
    32  H    6.474030   7.934012   8.933408   9.456063   9.530897
    33  H    7.039671   8.445970   9.358931   9.613779   9.670395
    34  H    5.624495   6.887599   8.123703   8.504195   8.235204
    35  Cu   3.324291   4.349654   5.293259   5.263383   5.098882
    36  Cl   4.055938   4.321283   5.123512   4.538059   3.923151
    37  O    3.961414   4.972606   5.328483   5.137703   5.518885
    38  O    4.494658   4.698905   4.495462   3.588649   4.075012
    39  H    4.895864   5.928097   6.255475   5.999665   6.380831
    40  H    4.030529   4.781830   4.926467   4.508383   4.963216
    41  H    5.422009   5.571214   5.217057   4.190268   4.737603
    42  H    4.533608   4.631141   4.639116   3.630326   3.744310
    43  H    3.034496   2.092533   3.197413   3.236838   2.102871
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.661776   0.000000
     8  O    2.677870   2.177220   0.000000
     9  H    3.315687   5.173326   4.911136   0.000000
    10  H    2.754779   4.290029   3.565649   1.759874   0.000000
    11  H    3.010717   3.739309   4.347390   2.409334   3.048248
    12  H    3.281536   2.812642   3.500438   2.703953   2.426346
    13  H    1.028088   3.718914   2.150886   3.822358   2.800185
    14  H    2.112656   5.465757   4.237550   2.705918   2.446209
    15  H    2.101534   5.270611   4.683406   2.444724   3.052656
    16  H    2.108552   2.665463   3.091208   4.054212   3.884284
    17  H    3.896953   0.960727   3.004090   5.080100   4.512145
    18  C    6.687096   6.271419   4.652386   9.048011   7.412408
    19  C    6.625915   5.453104   4.274573   9.032100   7.452071
    20  O    5.871909   6.000570   4.110110   8.121155   6.483922
    21  O    7.902845   7.536025   5.946016  10.283012   8.638627
    22  H    8.089270   8.100438   6.345839  10.398529   8.756028
    23  N    5.382746   3.993384   2.876358   7.685597   6.152728
    24  C    6.019480   3.798539   3.342517   7.825112   6.296883
    25  H    5.082587   3.605031   2.724513   7.634855   6.243118
    26  C    7.310576   5.279385   4.667966   8.981951   7.356812
    27  H    6.371054   3.661332   3.752853   8.241463   6.843297
    28  H    5.496186   3.242756   2.874987   6.944355   5.417445
    29  C    7.779990   6.052844   5.231540   9.874652   8.252791
    30  H    8.103359   5.696391   5.437563   9.579650   8.001133
    31  H    7.300605   5.645986   4.770212   8.746231   7.052817
    32  H    8.286684   6.249221   5.726798  10.479787   8.927538
    33  H    8.568793   7.058951   6.087121  10.611768   8.938004
    34  H    6.914717   5.795527   4.727671   9.578190   8.085247
    35  Cu   4.092337   4.106533   2.117611   6.295254   4.687493
    36  Cl   3.333556   5.244481   3.103723   5.453045   4.051906
    37  O    4.957533   4.503545   3.042201   5.997021   4.245690
    38  O    4.296967   5.379939   3.954753   4.145831   2.541175
    39  H    5.865833   5.372127   3.947385   6.810434   5.056248
    40  H    4.652617   4.710960   3.236303   5.283977   3.531644
    41  H    5.142979   6.261963   4.903947   4.554742   3.147351
    42  H    3.941162   5.579583   3.891347   4.253293   2.720726
    43  H    1.013879   4.169037   3.240484   4.082820   3.733912
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.753021   0.000000
    13  H    3.832295   3.696643   0.000000
    14  H    3.870896   4.205025   2.260803   0.000000
    15  H    2.779684   3.819308   2.913124   1.770817   0.000000
    16  H    2.302834   2.845329   2.850156   4.016765   3.165404
    17  H    3.290456   2.600756   4.187452   5.698539   5.211753
    18  C    8.971022   8.001415   5.755088   7.598707   8.662346
    19  C    8.591611   7.571173   5.818359   7.887467   8.699107
    20  O    8.279858   7.364311   4.884501   6.553759   7.746896
    21  O   10.259033   9.296841   6.958278   8.726222   9.848503
    22  H   10.571352   9.650252   7.107580   8.696631   9.939472
    23  N    7.146054   6.101788   4.649188   6.770716   7.456371
    24  C    7.208377   5.911620   5.391693   7.409341   8.004940
    25  H    6.827272   5.962107   4.471971   6.699457   7.179443
    26  C    8.588140   7.200363   6.581217   8.496982   9.277355
    27  H    7.314752   6.089575   5.874317   7.965565   8.351910
    28  H    6.435665   5.017986   4.916927   6.779973   7.368917
    29  C    9.416369   8.199356   7.000933   9.028257   9.833617
    30  H    9.091803   7.626451   7.439999   9.331919  10.031054
    31  H    8.647106   7.200981   6.501790   8.235713   9.183758
    32  H    9.793285   8.623433   7.586766   9.706050  10.366069
    33  H   10.318948   9.075412   7.726761   9.662800  10.597185
    34  H    8.961561   8.095068   6.169037   8.307952   9.003250
    35  Cu   6.284755   5.352534   3.161985   5.043310   6.042092
    36  Cl   6.034748   5.544363   2.337047   3.452500   4.830758
    37  O    6.407606   5.056834   4.137410   5.453101   6.577034
    38  O    5.498061   4.464131   3.687070   3.754218   5.125557
    39  H    7.336122   5.948402   5.007896   6.228727   7.450414
    40  H    6.007073   4.702573   3.879151   4.825711   6.040193
    41  H    6.169604   5.146210   4.572447   4.321478   5.740317
    42  H    5.614576   4.814710   3.240045   3.230408   4.787430
    43  H    3.551655   4.114097   1.629815   2.579744   2.285627
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.441861   0.000000
    18  C    7.517401   7.217422   0.000000
    19  C    7.030763   6.374718   1.503837   0.000000
    20  O    6.977995   6.937499   1.222755   2.396818   0.000000
    21  O    8.768068   8.478488   1.298895   2.361816   2.212332
    22  H    9.156388   9.044826   1.875570   3.209648   2.308741
    23  N    5.666414   4.929706   2.428819   1.485606   2.668355
    24  C    6.024539   4.689420   3.493014   2.414025   3.788715
    25  H    5.117034   4.478322   3.084836   2.050155   3.318894
    26  C    7.498203   6.159929   3.291829   2.405578   3.839183
    27  H    6.018972   4.445221   4.250917   2.932672   4.675819
    28  H    5.536561   4.122929   4.106055   3.288526   4.104773
    29  C    8.025665   6.949490   2.546695   1.539610   3.506272
    30  H    8.106085   6.498424   4.320003   3.359375   4.913613
    31  H    7.745848   6.548039   3.224324   2.830525   3.543263
    32  H    8.289579   7.080884   3.387604   2.147066   4.415059
    33  H    8.974037   7.971149   2.632955   2.191940   3.664816
    34  H    7.189800   6.662162   2.086794   1.085887   3.029576
    35  Cu   5.079004   5.021253   2.762974   2.924953   2.026859
    36  Cl   5.106430   5.971627   4.312451   4.944244   3.188802
    37  O    5.917901   5.359681   3.939187   4.091375   3.257813
    38  O    5.776911   5.962930   6.114012   6.513252   5.089858
    39  H    6.869446   6.239134   3.830764   4.146584   3.229644
    40  H    5.806423   5.477418   4.724769   4.988081   3.880052
    41  H    6.649366   6.814751   6.740150   7.233753   5.704095
    42  H    5.670645   6.186729   5.855383   6.391792   4.739395
    43  H    2.224310   4.350795   6.914854   6.855960   6.150197
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.963868   0.000000
    23  N    3.612702   4.304013   0.000000
    24  C    4.544259   5.278356   1.499298   0.000000
    25  H    4.209305   4.917023   1.009623   2.059138   0.000000
    26  C    4.021018   4.764033   2.381088   1.517180   3.180595
    27  H    5.225157   6.041510   2.114719   1.085107   2.211393
    28  H    5.246447   5.867028   2.123959   1.080983   2.633153
    29  C    2.964013   3.849651   2.421867   2.381688   3.082313
    30  H    4.921908   5.682925   3.328475   2.166527   3.997340
    31  H    3.930531   4.500670   2.804610   2.157915   3.752864
    32  H    3.688738   4.631288   2.941236   2.778086   3.312333
    33  H    2.595742   3.406526   3.316909   3.348664   4.040973
    34  H    2.624154   3.495732   2.127472   3.156368   2.199238
    35  Cu   4.030014   4.313048   2.026297   2.994168   2.467252
    36  Cl   5.341937   5.249853   4.236423   5.237409   4.442759
    37  O    5.052531   5.261996   3.218443   3.205520   3.952619
    38  O    7.185093   7.145335   5.530032   5.693225   6.004881
    39  H    4.778222   4.924690   3.578843   3.489363   4.449545
    40  H    5.822115   5.924776   4.059386   4.092465   4.692222
    41  H    7.728087   7.612614   6.336030   6.434492   6.875366
    42  H    6.897632   6.784113   5.482973   5.895394   5.901845
    43  H    8.076232   8.257604   5.707413   6.502354   5.274501
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.156527   0.000000
    28  H    2.191322   1.764656   0.000000
    29  C    1.524494   2.781607   3.343030   0.000000
    30  H    1.083939   2.413192   2.696054   2.182502   0.000000
    31  H    1.087029   3.043225   2.433045   2.165585   1.754179
    32  H    2.158489   2.750363   3.828619   1.084732   2.424585
    33  H    2.199426   3.831971   4.208867   1.083037   2.706357
    34  H    3.294866   3.375684   4.090904   2.182630   4.119245
    35  Cu   3.765339   3.828161   2.893037   4.029691   4.773674
    36  Cl   5.978796   6.026782   4.960482   6.175112   6.986063
    37  O    3.606833   4.200373   2.578041   4.520707   4.377004
    38  O    6.291679   6.556043   4.890737   7.169165   7.008005
    39  H    3.474029   4.544621   3.015020   4.367761   4.206955
    40  H    4.568880   5.032433   3.352743   5.491929   5.295248
    41  H    6.890710   7.330988   5.622419   7.802607   7.561289
    42  H    6.525005   6.769347   5.211686   7.221622   7.344291
    43  H    7.812934   6.780233   6.113664   8.116584   8.638663
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.046436   0.000000
    33  H    2.450699   1.754112   0.000000
    34  H    3.864285   2.323592   2.766402   0.000000
    35  Cu   3.606927   4.802272   4.628244   3.586374   0.000000
    36  Cl   5.646719   6.978576   6.621418   5.420519   2.272417
    37  O    2.997363   5.419447   4.975424   5.054472   2.162965
    38  O    5.664641   8.056326   7.597649   7.348495   3.834874
    39  H    2.631451   5.349051   4.629389   5.182805   2.735500
    40  H    3.933439   6.388198   5.926978   5.910073   2.677333
    41  H    6.162183   8.731171   8.142769   8.111803   4.659432
    42  H    5.930296   8.119132   7.629300   7.148435   3.593778
    43  H    7.880265   8.558881   8.910176   6.994127   4.527989
                   36         37         38         39         40
    36  Cl   0.000000
    37  O    3.376278   0.000000
    38  O    3.284102   2.697135   0.000000
    39  H    3.925354   0.956380   3.169917   0.000000
    40  H    3.209047   0.976315   1.734516   1.549239   0.000000
    41  H    4.014399   3.320544   0.956044   3.578061   2.361456
    42  H    2.529722   2.981205   0.960058   3.465517   2.143830
    43  H    3.672858   5.714423   5.189405   6.600484   5.488840
                   41         42         43
    41  H    0.000000
    42  H    1.539376   0.000000
    43  H    6.027627   4.727611   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.81D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.826878    1.638043   -0.483871
      2          6           0        3.229376    1.233988   -0.879223
      3          6           0        4.254214    1.319920    0.279647
      4          6           0        4.484498   -0.131239    0.696925
      5          6           0        4.372428   -0.893858   -0.606449
      6          7           0        3.228571   -0.203297   -1.300497
      7          8           0        1.604621    2.895803   -0.220232
      8          8           0        0.930256    0.833316   -0.398186
      9          1           0        5.456509   -0.272371    1.154152
     10          1           0        3.724141   -0.465407    1.396633
     11          1           0        5.166468    1.763813   -0.100727
     12          1           0        3.897358    1.936036    1.096262
     13          1           0        2.345479   -0.656755   -1.033122
     14          1           0        4.129612   -1.943086   -0.510196
     15          1           0        5.249577   -0.775067   -1.229365
     16          1           0        3.535055    1.839371   -1.724250
     17          1           0        2.364257    3.472334   -0.336680
     18          6           0       -3.392021   -0.871133   -0.637922
     19          6           0       -3.323457    0.625726   -0.765342
     20          8           0       -2.411801   -1.559090   -0.390912
     21          8           0       -4.572380   -1.377794   -0.830734
     22          1           0       -4.554630   -2.338377   -0.753238
     23          7           0       -1.935877    1.065346   -0.468050
     24          6           0       -1.996322    2.059238    0.652851
     25          1           0       -1.553003    1.519775   -1.284285
     26          6           0       -3.295134    1.737236    1.367860
     27          1           0       -2.025038    3.058911    0.231796
     28          1           0       -1.117388    1.962228    1.274615
     29          6           0       -4.236046    1.371090    0.225624
     30          1           0       -3.654081    2.580476    1.946676
     31          1           0       -3.164774    0.898942    2.047494
     32          1           0       -4.612668    2.265996   -0.258052
     33          1           0       -5.085301    0.772080    0.530455
     34          1           0       -3.586786    0.855589   -1.793433
     35         29           0       -0.693132   -0.507366   -0.171336
     36         17           0        0.692604   -2.254002   -0.610516
     37          8           0       -0.481168   -0.434432    1.979982
     38          8           0        1.813034   -1.776135    2.439337
     39          1           0       -1.199081   -0.790433    2.502023
     40          1           0        0.329680   -0.892704    2.272735
     41          1           0        1.950575   -2.337670    3.200771
     42          1           0        1.781642   -2.350587    1.670747
     43          1           0        3.293111   -0.293206   -2.308317
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4624103      0.1728630      0.1510447
 Leave Link  202 at Wed Aug 31 19:46:47 2022, MaxMem=  1073741824 cpu:         1.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2570.1088933825 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3038
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.68D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     225
 GePol: Fraction of low-weight points (<1% of avg)   =       7.41%
 GePol: Cavity surface area                          =    387.952 Ang**2
 GePol: Cavity volume                                =    428.335 Ang**3
 Leave Link  301 at Wed Aug 31 19:46:48 2022, MaxMem=  1073741824 cpu:         2.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.15D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.51D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   548   548   548   548   548 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Wed Aug 31 19:46:49 2022, MaxMem=  1073741824 cpu:        15.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug 31 19:46:50 2022, MaxMem=  1073741824 cpu:         4.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-32495.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999960   -0.008942   -0.000073   -0.000274 Ang=  -1.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.16799408745    
 Leave Link  401 at Wed Aug 31 19:47:01 2022, MaxMem=  1073741824 cpu:       134.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    27688332.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   3017.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.97D-15 for   2131   1027.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   3017.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.36D-07 for   2454   2443.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.66D-15 for    810.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.62D-15 for   2576    537.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for    684.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.78D-16 for   2607    534.
 E= -3055.55675641329    
 DIIS: error= 9.29D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.55675641329     IErMin= 1 ErrMin= 9.29D-03
 ErrMax= 9.29D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-01 BMatP= 1.32D-01
 IDIUse=3 WtCom= 9.07D-01 WtEn= 9.29D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.489 Goal=   None    Shift=    0.000
 Gap=     0.487 Goal=   None    Shift=    0.000
 GapD=    0.487 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.60D-03 MaxDP=2.63D-01              OVMax= 2.34D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.59D-03    CP:  9.98D-01
 E= -3055.57732045596     Delta-E=       -0.020564042673 Rises=F Damp=F
 DIIS: error= 3.89D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.57732045596     IErMin= 2 ErrMin= 3.89D-04
 ErrMax= 3.89D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-03 BMatP= 1.32D-01
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.89D-03
 Coeff-Com: -0.477D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.475D-01 0.105D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.44D-04 MaxDP=9.17D-02 DE=-2.06D-02 OVMax= 6.16D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.74D-04    CP:  9.95D-01  1.07D+00
 E= -3055.57811734280     Delta-E=       -0.000796886840 Rises=F Damp=F
 DIIS: error= 1.34D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57811734280     IErMin= 3 ErrMin= 1.34D-04
 ErrMax= 1.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-04 BMatP= 1.52D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03
 Coeff-Com: -0.149D-01 0.162D+00 0.853D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.148D-01 0.162D+00 0.853D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.80D-04 MaxDP=6.08D-02 DE=-7.97D-04 OVMax= 2.07D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.09D-04    CP:  9.96D-01  1.07D+00  5.88D-01
 E= -3055.57816137838     Delta-E=       -0.000044035578 Rises=F Damp=F
 DIIS: error= 1.83D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57816137838     IErMin= 3 ErrMin= 1.34D-04
 ErrMax= 1.83D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-04 BMatP= 2.57D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03
 Coeff-Com:  0.792D-03-0.115D+00 0.507D+00 0.607D+00
 Coeff-En:   0.000D+00 0.000D+00 0.179D+00 0.821D+00
 Coeff:      0.791D-03-0.114D+00 0.506D+00 0.608D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.42D-04 MaxDP=3.31D-02 DE=-4.40D-05 OVMax= 1.17D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.69D-05    CP:  9.95D-01  1.07D+00  8.70D-01  6.33D-01
 E= -3055.57820348081     Delta-E=       -0.000042102432 Rises=F Damp=F
 DIIS: error= 4.93D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57820348081     IErMin= 5 ErrMin= 4.93D-05
 ErrMax= 4.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-06 BMatP= 2.10D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.850D-03-0.463D-01 0.141D+00 0.204D+00 0.701D+00
 Coeff:      0.850D-03-0.463D-01 0.141D+00 0.204D+00 0.701D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.74D-05 MaxDP=6.60D-03 DE=-4.21D-05 OVMax= 8.00D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.22D-05    CP:  9.95D-01  1.07D+00  8.42D-01  6.99D-01  8.09D-01
 E= -3055.57820746020     Delta-E=       -0.000003979389 Rises=F Damp=F
 DIIS: error= 4.65D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57820746020     IErMin= 6 ErrMin= 4.65D-05
 ErrMax= 4.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-06 BMatP= 6.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.504D-04 0.170D-01-0.972D-01-0.107D+00 0.231D+00 0.956D+00
 Coeff:      0.504D-04 0.170D-01-0.972D-01-0.107D+00 0.231D+00 0.956D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.29D-05 MaxDP=1.35D-03 DE=-3.98D-06 OVMax= 1.20D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.86D-06    CP:  9.95D-01  1.07D+00  8.47D-01  6.85D-01  1.10D+00
                    CP:  1.29D+00
 E= -3055.57821178327     Delta-E=       -0.000004323066 Rises=F Damp=F
 DIIS: error= 4.15D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57821178327     IErMin= 7 ErrMin= 4.15D-05
 ErrMax= 4.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 2.90D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.189D-03 0.178D-01-0.688D-01-0.874D-01-0.907D-01 0.338D+00
 Coeff-Com:  0.892D+00
 Coeff:     -0.189D-03 0.178D-01-0.688D-01-0.874D-01-0.907D-01 0.338D+00
 Coeff:      0.892D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.20D-05 MaxDP=5.31D-03 DE=-4.32D-06 OVMax= 1.12D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.14D-06    CP:  9.96D-01  1.07D+00  8.18D-01  7.39D-01  1.13D+00
                    CP:  1.88D+00  1.30D+00
 E= -3055.57821516513     Delta-E=       -0.000003381861 Rises=F Damp=F
 DIIS: error= 3.75D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57821516513     IErMin= 8 ErrMin= 3.75D-05
 ErrMax= 3.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 1.89D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-03-0.100D-01 0.718D-01 0.738D-01-0.268D+00-0.851D+00
 Coeff-Com:  0.336D+00 0.165D+01
 Coeff:     -0.135D-03-0.100D-01 0.718D-01 0.738D-01-0.268D+00-0.851D+00
 Coeff:      0.336D+00 0.165D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.48D-05 MaxDP=5.83D-03 DE=-3.38D-06 OVMax= 2.53D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.37D-06    CP:  9.96D-01  1.07D+00  8.01D-01  7.66D-01  1.35D+00
                    CP:  2.62D+00  2.72D+00  1.90D+00
 E= -3055.57822143723     Delta-E=       -0.000006272100 Rises=F Damp=F
 DIIS: error= 2.83D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57822143723     IErMin= 9 ErrMin= 2.83D-05
 ErrMax= 2.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-07 BMatP= 1.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-03-0.309D-01 0.139D+00 0.166D+00-0.720D-01-0.107D+01
 Coeff-Com: -0.921D+00 0.117D+01 0.162D+01
 Coeff:      0.156D-03-0.309D-01 0.139D+00 0.166D+00-0.720D-01-0.107D+01
 Coeff:     -0.921D+00 0.117D+01 0.162D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.29D-05 MaxDP=1.20D-02 DE=-6.27D-06 OVMax= 4.43D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.66D-05    CP:  9.96D-01  1.07D+00  7.41D-01  8.61D-01  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.89D+00
 E= -3055.57822817646     Delta-E=       -0.000006739235 Rises=F Damp=F
 DIIS: error= 1.23D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57822817646     IErMin=10 ErrMin= 1.23D-05
 ErrMax= 1.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-07 BMatP= 9.36D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-03-0.106D-01 0.313D-01 0.439D-01 0.105D+00-0.876D-01
 Coeff-Com: -0.642D+00-0.273D+00 0.810D+00 0.102D+01
 Coeff:      0.158D-03-0.106D-01 0.313D-01 0.439D-01 0.105D+00-0.876D-01
 Coeff:     -0.642D+00-0.273D+00 0.810D+00 0.102D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.11D-05 MaxDP=7.46D-03 DE=-6.74D-06 OVMax= 2.64D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.50D-06    CP:  9.96D-01  1.07D+00  7.14D-01  9.04D-01  1.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.73D+00  1.69D+00
 E= -3055.57822968074     Delta-E=       -0.000001504280 Rises=F Damp=F
 DIIS: error= 3.54D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57822968074     IErMin=11 ErrMin= 3.54D-06
 ErrMax= 3.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-08 BMatP= 2.86D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.775D-05 0.427D-02-0.212D-01-0.244D-01 0.289D-01 0.186D+00
 Coeff-Com:  0.931D-01-0.267D+00-0.199D+00 0.136D+00 0.106D+01
 Coeff:     -0.775D-05 0.427D-02-0.212D-01-0.244D-01 0.289D-01 0.186D+00
 Coeff:      0.931D-01-0.267D+00-0.199D+00 0.136D+00 0.106D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.28D-06 MaxDP=1.54D-03 DE=-1.50D-06 OVMax= 6.39D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.19D-06    CP:  9.96D-01  1.07D+00  7.06D-01  9.15D-01  1.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.96D+00  1.84D+00
                    CP:  1.20D+00
 E= -3055.57822978030     Delta-E=       -0.000000099557 Rises=F Damp=F
 DIIS: error= 2.40D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57822978030     IErMin=12 ErrMin= 2.40D-06
 ErrMax= 2.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 3.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.179D-04 0.226D-02-0.861D-02-0.112D-01-0.279D-02 0.510D-01
 Coeff-Com:  0.107D+00-0.529D-01-0.131D+00-0.865D-01 0.302D+00 0.831D+00
 Coeff:     -0.179D-04 0.226D-02-0.861D-02-0.112D-01-0.279D-02 0.510D-01
 Coeff:      0.107D+00-0.529D-01-0.131D+00-0.865D-01 0.302D+00 0.831D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.06D-07 MaxDP=1.44D-04 DE=-9.96D-08 OVMax= 1.12D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.00D-07    CP:  9.96D-01  1.07D+00  7.05D-01  9.15D-01  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.19D+00  1.09D+00
 E= -3055.57822979593     Delta-E=       -0.000000015634 Rises=F Damp=F
 DIIS: error= 2.10D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57822979593     IErMin=13 ErrMin= 2.10D-06
 ErrMax= 2.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-09 BMatP= 1.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.223D-05-0.130D-02 0.642D-02 0.716D-02-0.748D-02-0.597D-01
 Coeff-Com: -0.195D-01 0.692D-01 0.660D-01-0.449D-01-0.306D+00 0.255D-01
 Coeff-Com:  0.126D+01
 Coeff:      0.223D-05-0.130D-02 0.642D-02 0.716D-02-0.748D-02-0.597D-01
 Coeff:     -0.195D-01 0.692D-01 0.660D-01-0.449D-01-0.306D+00 0.255D-01
 Coeff:      0.126D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.20D-06 MaxDP=2.13D-04 DE=-1.56D-08 OVMax= 8.77D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.38D-07    CP:  9.96D-01  1.07D+00  7.06D-01  9.11D-01  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.18D+00  1.21D+00  1.80D+00
 E= -3055.57822981220     Delta-E=       -0.000000016269 Rises=F Damp=F
 DIIS: error= 1.79D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57822981220     IErMin=14 ErrMin= 1.79D-06
 ErrMax= 1.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-09 BMatP= 6.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-04-0.133D-02 0.485D-02 0.652D-02 0.195D-02-0.253D-01
 Coeff-Com: -0.694D-01 0.321D-01 0.739D-01 0.617D-01-0.173D+00-0.576D+00
 Coeff-Com: -0.141D+00 0.180D+01
 Coeff:      0.112D-04-0.133D-02 0.485D-02 0.652D-02 0.195D-02-0.253D-01
 Coeff:     -0.694D-01 0.321D-01 0.739D-01 0.617D-01-0.173D+00-0.576D+00
 Coeff:     -0.141D+00 0.180D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.09D-06 MaxDP=1.01D-04 DE=-1.63D-08 OVMax= 1.60D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.90D-07    CP:  9.96D-01  1.07D+00  7.05D-01  9.10D-01  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.19D+00  1.41D+00  2.72D+00  1.90D+00
 E= -3055.57822983308     Delta-E=       -0.000000020877 Rises=F Damp=F
 DIIS: error= 1.27D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57822983308     IErMin=15 ErrMin= 1.27D-06
 ErrMax= 1.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-09 BMatP= 4.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.253D-05 0.834D-03-0.493D-02-0.486D-02 0.893D-02 0.583D-01
 Coeff-Com: -0.175D-01-0.576D-01-0.422D-01 0.872D-01 0.252D+00-0.366D+00
 Coeff-Com: -0.160D+01 0.112D+01 0.156D+01
 Coeff:      0.253D-05 0.834D-03-0.493D-02-0.486D-02 0.893D-02 0.583D-01
 Coeff:     -0.175D-01-0.576D-01-0.422D-01 0.872D-01 0.252D+00-0.366D+00
 Coeff:     -0.160D+01 0.112D+01 0.156D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.12D-06 MaxDP=3.57D-04 DE=-2.09D-08 OVMax= 2.51D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.02D-07    CP:  9.96D-01  1.07D+00  7.05D-01  9.06D-01  1.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.16D+00  1.77D+00  3.00D+00  3.00D+00  2.05D+00
 E= -3055.57822985136     Delta-E=       -0.000000018277 Rises=F Damp=F
 DIIS: error= 4.66D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57822985136     IErMin=16 ErrMin= 4.66D-07
 ErrMax= 4.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-10 BMatP= 2.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.219D-05 0.779D-03-0.366D-02-0.413D-02 0.317D-02 0.335D-01
 Coeff-Com:  0.123D-01-0.340D-01-0.417D-01 0.208D-01 0.167D+00 0.283D-01
 Coeff-Com: -0.683D+00-0.119D+00 0.715D+00 0.905D+00
 Coeff:     -0.219D-05 0.779D-03-0.366D-02-0.413D-02 0.317D-02 0.335D-01
 Coeff:      0.123D-01-0.340D-01-0.417D-01 0.208D-01 0.167D+00 0.283D-01
 Coeff:     -0.683D+00-0.119D+00 0.715D+00 0.905D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.56D-07 MaxDP=1.03D-04 DE=-1.83D-08 OVMax= 1.06D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.88D-07    CP:  9.96D-01  1.07D+00  7.04D-01  9.04D-01  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.18D+00  1.96D+00  3.00D+00  3.00D+00  2.54D+00
                    CP:  1.56D+00
 E= -3055.57822985405     Delta-E=       -0.000000002690 Rises=F Damp=F
 DIIS: error= 1.82D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57822985405     IErMin=17 ErrMin= 1.82D-07
 ErrMax= 1.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 6.83D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-05 0.165D-03-0.585D-03-0.757D-03-0.635D-03 0.301D-02
 Coeff-Com:  0.758D-02-0.125D-02-0.105D-01-0.791D-02 0.206D-01 0.923D-01
 Coeff-Com:  0.347D-01-0.288D+00-0.151D-01 0.384D+00 0.782D+00
 Coeff:     -0.147D-05 0.165D-03-0.585D-03-0.757D-03-0.635D-03 0.301D-02
 Coeff:      0.758D-02-0.125D-02-0.105D-01-0.791D-02 0.206D-01 0.923D-01
 Coeff:      0.347D-01-0.288D+00-0.151D-01 0.384D+00 0.782D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.03D-07 MaxDP=8.96D-05 DE=-2.69D-09 OVMax= 2.47D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.29D-07    CP:  9.96D-01  1.07D+00  7.04D-01  9.04D-01  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.18D+00  2.07D+00  3.00D+00  3.00D+00  2.62D+00
                    CP:  1.72D+00  1.25D+00
 E= -3055.57822985426     Delta-E=       -0.000000000216 Rises=F Damp=F
 DIIS: error= 8.36D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57822985426     IErMin=18 ErrMin= 8.36D-08
 ErrMax= 8.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-11 BMatP= 1.64D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.304D-06-0.181D-03 0.878D-03 0.102D-02-0.124D-02-0.813D-02
 Coeff-Com: -0.300D-02 0.112D-01 0.773D-02-0.716D-02-0.420D-01 0.178D-01
 Coeff-Com:  0.201D+00-0.445D-01-0.204D+00-0.154D+00 0.196D+00 0.103D+01
 Coeff:      0.304D-06-0.181D-03 0.878D-03 0.102D-02-0.124D-02-0.813D-02
 Coeff:     -0.300D-02 0.112D-01 0.773D-02-0.716D-02-0.420D-01 0.178D-01
 Coeff:      0.201D+00-0.445D-01-0.204D+00-0.154D+00 0.196D+00 0.103D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.12D-07 MaxDP=6.81D-05 DE=-2.16D-10 OVMax= 7.66D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.13D-08    CP:  9.96D-01  1.07D+00  7.03D-01  9.04D-01  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.20D+00  2.14D+00  3.00D+00  3.00D+00  2.65D+00
                    CP:  1.75D+00  1.43D+00  1.82D+00
 E= -3055.57822985421     Delta-E=        0.000000000054 Rises=F Damp=F
 DIIS: error= 5.06D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -3055.57822985426     IErMin=19 ErrMin= 5.06D-08
 ErrMax= 5.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 4.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.249D-06-0.288D-04 0.101D-03 0.143D-03 0.819D-04-0.322D-03
 Coeff-Com: -0.181D-02 0.783D-03 0.143D-02 0.175D-02-0.395D-02-0.209D-01
 Coeff-Com: -0.126D-01 0.690D-01 0.784D-02-0.863D-01-0.204D+00-0.232D-01
 Coeff-Com:  0.127D+01
 Coeff:      0.249D-06-0.288D-04 0.101D-03 0.143D-03 0.819D-04-0.322D-03
 Coeff:     -0.181D-02 0.783D-03 0.143D-02 0.175D-02-0.395D-02-0.209D-01
 Coeff:     -0.126D-01 0.690D-01 0.784D-02-0.863D-01-0.204D+00-0.232D-01
 Coeff:      0.127D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.95D-08 MaxDP=2.20D-05 DE= 5.37D-11 OVMax= 3.92D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.87D-08    CP:  9.96D-01  1.07D+00  7.03D-01  9.04D-01  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.20D+00  2.17D+00  3.00D+00  3.00D+00  2.65D+00
                    CP:  1.76D+00  1.49D+00  2.28D+00  1.48D+00
 E= -3055.57822985430     Delta-E=       -0.000000000094 Rises=F Damp=F
 DIIS: error= 4.53D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57822985430     IErMin=20 ErrMin= 4.53D-08
 ErrMax= 4.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-12 BMatP= 1.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.406D-07 0.419D-04-0.208D-03-0.241D-03 0.375D-03 0.197D-02
 Coeff-Com:  0.603D-03-0.301D-02-0.154D-02 0.222D-02 0.100D-01-0.104D-01
 Coeff-Com: -0.570D-01 0.301D-01 0.562D-01 0.206D-01-0.104D+00-0.292D+00
 Coeff-Com:  0.313D+00 0.103D+01
 Coeff:     -0.406D-07 0.419D-04-0.208D-03-0.241D-03 0.375D-03 0.197D-02
 Coeff:      0.603D-03-0.301D-02-0.154D-02 0.222D-02 0.100D-01-0.104D-01
 Coeff:     -0.570D-01 0.301D-01 0.562D-01 0.206D-01-0.104D+00-0.292D+00
 Coeff:      0.313D+00 0.103D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.98D-08 MaxDP=7.19D-06 DE=-9.37D-11 OVMax= 2.80D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57822985445     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 3.95D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57822985445     IErMin=20 ErrMin= 3.95D-08
 ErrMax= 3.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-12 BMatP= 5.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.329D-05-0.430D-05-0.238D-04-0.568D-05-0.295D-03 0.844D-03
 Coeff-Com: -0.460D-03 0.188D-03-0.945D-03 0.203D-03 0.788D-02 0.110D-01
 Coeff-Com: -0.278D-01-0.884D-02 0.286D-01 0.903D-01 0.293D-01-0.542D+00
 Coeff-Com: -0.222D-01 0.143D+01
 Coeff:      0.329D-05-0.430D-05-0.238D-04-0.568D-05-0.295D-03 0.844D-03
 Coeff:     -0.460D-03 0.188D-03-0.945D-03 0.203D-03 0.788D-02 0.110D-01
 Coeff:     -0.278D-01-0.884D-02 0.286D-01 0.903D-01 0.293D-01-0.542D+00
 Coeff:     -0.222D-01 0.143D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.10D-08 MaxDP=2.41D-05 DE=-1.46D-10 OVMax= 3.21D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.52D-08    CP:  1.00D+00
 E= -3055.57822985434     Delta-E=        0.000000000104 Rises=F Damp=F
 DIIS: error= 3.24D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57822985445     IErMin=20 ErrMin= 3.24D-08
 ErrMax= 3.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 3.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-04 0.108D-04-0.143D-03-0.348D-03 0.295D-03 0.723D-03
 Coeff-Com: -0.319D-04-0.116D-02-0.278D-02 0.702D-02 0.246D-01-0.186D-01
 Coeff-Com: -0.251D-01-0.611D-02 0.586D-01 0.154D+00-0.183D+00-0.593D+00
 Coeff-Com: -0.186D-01 0.160D+01
 Coeff:      0.133D-04 0.108D-04-0.143D-03-0.348D-03 0.295D-03 0.723D-03
 Coeff:     -0.319D-04-0.116D-02-0.278D-02 0.702D-02 0.246D-01-0.186D-01
 Coeff:     -0.251D-01-0.611D-02 0.586D-01 0.154D+00-0.183D+00-0.593D+00
 Coeff:     -0.186D-01 0.160D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.79D-08 MaxDP=5.63D-06 DE= 1.04D-10 OVMax= 3.76D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.42D-08    CP:  1.00D+00  1.35D+00
 E= -3055.57822985437     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 2.36D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57822985445     IErMin=20 ErrMin= 2.36D-08
 ErrMax= 2.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 2.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.157D-04-0.631D-04 0.174D-03-0.565D-03 0.676D-03-0.321D-03
 Coeff-Com:  0.367D-03-0.872D-03-0.306D-02-0.465D-03 0.137D-01-0.127D-02
 Coeff-Com: -0.220D-01-0.482D-01 0.268D-01 0.339D+00-0.162D+00-0.108D+01
 Coeff-Com:  0.488D+00 0.145D+01
 Coeff:      0.157D-04-0.631D-04 0.174D-03-0.565D-03 0.676D-03-0.321D-03
 Coeff:      0.367D-03-0.872D-03-0.306D-02-0.465D-03 0.137D-01-0.127D-02
 Coeff:     -0.220D-01-0.482D-01 0.268D-01 0.339D+00-0.162D+00-0.108D+01
 Coeff:      0.488D+00 0.145D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.89D-08 MaxDP=2.06D-05 DE=-2.46D-11 OVMax= 4.08D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.32D-08    CP:  1.00D+00  1.41D+00  2.24D+00
 E= -3055.57822985450     Delta-E=       -0.000000000129 Rises=F Damp=F
 DIIS: error= 1.40D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57822985450     IErMin=20 ErrMin= 1.40D-08
 ErrMax= 1.40D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-13 BMatP= 1.28D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.691D-05 0.184D-03-0.256D-03 0.817D-04-0.288D-03 0.556D-03
 Coeff-Com:  0.125D-02-0.397D-02-0.140D-01 0.127D-01 0.147D-01 0.464D-03
 Coeff-Com: -0.518D-01-0.102D+00 0.217D+00 0.398D+00-0.292D+00-0.111D+01
 Coeff-Com:  0.471D+00 0.146D+01
 Coeff:     -0.691D-05 0.184D-03-0.256D-03 0.817D-04-0.288D-03 0.556D-03
 Coeff:      0.125D-02-0.397D-02-0.140D-01 0.127D-01 0.147D-01 0.464D-03
 Coeff:     -0.518D-01-0.102D+00 0.217D+00 0.398D+00-0.292D+00-0.111D+01
 Coeff:      0.471D+00 0.146D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.96D-08 MaxDP=1.11D-05 DE=-1.29D-10 OVMax= 3.95D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.35D-08    CP:  1.00D+00  1.64D+00  3.00D+00  2.10D+00
 E= -3055.57822985448     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 4.82D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57822985450     IErMin=20 ErrMin= 4.82D-09
 ErrMax= 4.82D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 5.83D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D-04-0.409D-04 0.548D-05-0.336D-04 0.122D-03 0.295D-03
 Coeff-Com: -0.115D-02-0.435D-02 0.269D-02 0.427D-02 0.313D-02-0.499D-02
 Coeff-Com: -0.214D-01 0.534D-02 0.103D+00 0.958D-01-0.329D+00-0.205D+00
 Coeff-Com:  0.313D+00 0.104D+01
 Coeff:      0.212D-04-0.409D-04 0.548D-05-0.336D-04 0.122D-03 0.295D-03
 Coeff:     -0.115D-02-0.435D-02 0.269D-02 0.427D-02 0.313D-02-0.499D-02
 Coeff:     -0.214D-01 0.534D-02 0.103D+00 0.958D-01-0.329D+00-0.205D+00
 Coeff:      0.313D+00 0.104D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.12D-08 MaxDP=5.82D-06 DE= 2.09D-11 OVMax= 1.49D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.72D-09    CP:  1.00D+00  1.96D+00  3.00D+00  2.31D+00  1.49D+00
 E= -3055.57822985444     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 2.99D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57822985450     IErMin=20 ErrMin= 2.99D-09
 ErrMax= 2.99D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-14 BMatP= 1.14D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-03-0.110D-03-0.249D-04-0.149D-03 0.134D-03 0.130D-02
 Coeff-Com:  0.125D-02-0.438D-02-0.113D-02 0.504D-02 0.149D-01 0.534D-02
 Coeff-Com: -0.892D-01-0.177D-01 0.235D+00 0.527D-01-0.317D+00-0.190D+00
 Coeff-Com:  0.537D+00 0.768D+00
 Coeff:      0.142D-03-0.110D-03-0.249D-04-0.149D-03 0.134D-03 0.130D-02
 Coeff:      0.125D-02-0.438D-02-0.113D-02 0.504D-02 0.149D-01 0.534D-02
 Coeff:     -0.892D-01-0.177D-01 0.235D+00 0.527D-01-0.317D+00-0.190D+00
 Coeff:      0.537D+00 0.768D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.84D-08 MaxDP=6.24D-06 DE= 3.64D-11 OVMax= 4.56D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.13D-09    CP:  1.00D+00  2.15D+00  2.97D+00  2.47D+00  1.86D+00
                    CP:  1.38D+00
 E= -3055.57822985434     Delta-E=        0.000000000101 Rises=F Damp=F
 DIIS: error= 8.53D-10 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57822985450     IErMin=20 ErrMin= 8.53D-10
 ErrMax= 8.53D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-15 BMatP= 6.21D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.471D-06 0.738D-05-0.248D-04-0.481D-04 0.378D-03 0.934D-03
 Coeff-Com: -0.118D-02-0.902D-03 0.366D-03 0.360D-02 0.462D-02-0.180D-01
 Coeff-Com: -0.203D-01 0.329D-01 0.636D-01-0.378D-01-0.904D-01-0.136D-01
 Coeff-Com:  0.121D+00 0.955D+00
 Coeff:      0.471D-06 0.738D-05-0.248D-04-0.481D-04 0.378D-03 0.934D-03
 Coeff:     -0.118D-02-0.902D-03 0.366D-03 0.360D-02 0.462D-02-0.180D-01
 Coeff:     -0.203D-01 0.329D-01 0.636D-01-0.378D-01-0.904D-01-0.136D-01
 Coeff:      0.121D+00 0.955D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.84D-09 MaxDP=9.19D-07 DE= 1.01D-10 OVMax= 5.75D-08

 Error on total polarization charges =  0.01207
 SCF Done:  E(UBHandHLYP) =  -3055.57822985     A.U. after   27 cycles
            NFock= 27  Conv=0.28D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.044862023379D+03 PE=-1.233918725838D+04 EE= 3.668638111760D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
 Leave Link  502 at Wed Aug 31 19:57:04 2022, MaxMem=  1073741824 cpu:      9490.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.15908974D+03


 **** Warning!!: The largest beta MO coefficient is  0.15770917D+03

 Leave Link  801 at Wed Aug 31 19:57:06 2022, MaxMem=  1073741824 cpu:         2.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Wed Aug 31 19:57:08 2022, MaxMem=  1073741824 cpu:        22.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug 31 19:57:16 2022, MaxMem=  1073741824 cpu:         1.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     231
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug 31 20:11:05 2022, MaxMem=  1073741824 cpu:     13069.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.52D+02 2.47D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.02D+01 5.22D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.91D-01 1.03D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.69D-03 5.65D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 3.40D-05 4.45D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 2.75D-07 3.38D-05.
    103 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 2.19D-09 2.65D-06.
     35 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 1.95D-11 2.67D-07.
      3 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 1.72D-13 2.48D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 4.13D-15 2.45D-09.
      2 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 5.46D-15 5.36D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   920 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.42 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug 31 21:18:51 2022, MaxMem=  1073741824 cpu:     64419.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     231
 Leave Link  701 at Wed Aug 31 21:19:17 2022, MaxMem=  1073741824 cpu:       380.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug 31 21:19:18 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug 31 21:28:15 2022, MaxMem=  1073741824 cpu:      8563.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.13434415D+00 2.59423478D+00-1.19336647D+00
 Polarizability= 2.36591878D+02-6.68657560D+00 2.26363630D+02
                 3.07388240D+00 5.36229176D+00 1.86297839D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000055245   -0.000052807    0.000018163
      2        6           0.000001550    0.000038535   -0.000028374
      3        6          -0.000015356    0.000028585   -0.000014007
      4        6           0.000025264   -0.000001670    0.000007047
      5        6          -0.000012633    0.000004254    0.000024334
      6        7          -0.000028001   -0.000015389    0.000029708
      7        8          -0.000016174    0.000014423    0.000022189
      8        8           0.000049291    0.000029604   -0.000027737
      9        1           0.000001035   -0.000007272   -0.000007535
     10        1          -0.000013288   -0.000003950   -0.000015826
     11        1          -0.000007751   -0.000005433   -0.000001277
     12        1           0.000028941   -0.000028886    0.000000565
     13        1          -0.000001326    0.000022395   -0.000010126
     14        1          -0.000011902   -0.000023478    0.000016952
     15        1          -0.000002896   -0.000019131    0.000001049
     16        1          -0.000004529    0.000018011   -0.000027659
     17        1          -0.000022884   -0.000046761    0.000013427
     18        6          -0.000019385    0.000035224    0.000099634
     19        6           0.000009873   -0.000013699   -0.000008679
     20        8           0.000038306   -0.000025535   -0.000097219
     21        8          -0.000017264    0.000007020   -0.000009098
     22        1          -0.000002560    0.000014111   -0.000011279
     23        7          -0.000079665    0.000017545    0.000016930
     24        6           0.000053927   -0.000003762   -0.000027763
     25        1           0.000069181    0.000008859   -0.000014003
     26        6           0.000024336   -0.000059052   -0.000019468
     27        1          -0.000006914    0.000028498    0.000034196
     28        1           0.000009463   -0.000000738    0.000012100
     29        6           0.000020530    0.000066141   -0.000046015
     30        1           0.000007764   -0.000004590    0.000012056
     31        1          -0.000010171   -0.000092474    0.000060613
     32        1           0.000003676   -0.000003659    0.000019419
     33        1          -0.000009516    0.000015305   -0.000008920
     34        1          -0.000028136   -0.000015687    0.000032913
     35       29          -0.000018043    0.000012123    0.000090770
     36       17           0.000037320   -0.000000755    0.000006490
     37        8          -0.000006719   -0.000002963   -0.000057798
     38        8           0.000003706    0.000006626   -0.000010235
     39        1           0.000016924    0.000065002   -0.000004077
     40        1          -0.000006375    0.000009515   -0.000011774
     41        1           0.000005955    0.000013904    0.000013104
     42        1          -0.000011386   -0.000014365   -0.000071548
     43        1           0.000001079   -0.000013623   -0.000001240
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000099634 RMS     0.000030499
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Aug 31 21:28:16 2022, MaxMem=  1073741824 cpu:         8.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000205113 RMS     0.000042085
 Search for a local minimum.
 Step number   4 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .42085D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.40D-05 DEPred=-4.98D-05 R= 1.89D+00
 TightC=F SS=  1.41D+00  RLast= 3.71D-01 DXNew= 4.2426D-01 1.1126D+00
 Trust test= 1.89D+00 RLast= 3.71D-01 DXMaxT set to 4.24D-01
 ITU=  1  1 -1  0
     Eigenvalues ---    0.00030   0.00094   0.00141   0.00164   0.00252
     Eigenvalues ---    0.00289   0.00406   0.00422   0.00446   0.00526
     Eigenvalues ---    0.00646   0.00771   0.01142   0.01225   0.01323
     Eigenvalues ---    0.01471   0.01503   0.01632   0.01729   0.01868
     Eigenvalues ---    0.01957   0.01992   0.02107   0.02283   0.02459
     Eigenvalues ---    0.02518   0.02756   0.03107   0.03380   0.03608
     Eigenvalues ---    0.03721   0.03812   0.03989   0.04125   0.04207
     Eigenvalues ---    0.04289   0.04388   0.04391   0.04475   0.04521
     Eigenvalues ---    0.04580   0.04743   0.04828   0.04917   0.04972
     Eigenvalues ---    0.05094   0.05150   0.05247   0.05585   0.05656
     Eigenvalues ---    0.05742   0.06357   0.06446   0.06473   0.06725
     Eigenvalues ---    0.06736   0.06844   0.06942   0.07206   0.07369
     Eigenvalues ---    0.07577   0.07876   0.08546   0.08766   0.09368
     Eigenvalues ---    0.09549   0.09901   0.10128   0.10370   0.10399
     Eigenvalues ---    0.10510   0.14168   0.15137   0.15458   0.15864
     Eigenvalues ---    0.16824   0.18476   0.22299   0.22319   0.23805
     Eigenvalues ---    0.23888   0.24778   0.25153   0.25500   0.26042
     Eigenvalues ---    0.26196   0.27189   0.28535   0.28768   0.29824
     Eigenvalues ---    0.30653   0.31265   0.31550   0.32296   0.33946
     Eigenvalues ---    0.35588   0.35960   0.36083   0.36099   0.36234
     Eigenvalues ---    0.36410   0.36753   0.36941   0.36975   0.37031
     Eigenvalues ---    0.37047   0.37150   0.37542   0.37620   0.40551
     Eigenvalues ---    0.46908   0.47377   0.49595   0.50494   0.51306
     Eigenvalues ---    0.55255   0.55267   0.55406   0.57585   0.57750
     Eigenvalues ---    0.73249   0.79653   0.97309
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2    1
 RFO step:  Lambda=-1.60002310D-06.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC= -1.13D-04 SmlDif=  1.00D-05
 RMS Error=  0.2468928813D-03 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.59113    0.12208    0.04765    0.23914
 Iteration  1 RMS(Cart)=  0.01770594 RMS(Int)=  0.00011950
 Iteration  2 RMS(Cart)=  0.00017123 RMS(Int)=  0.00001667
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00001667
 ITry= 1 IFail=0 DXMaxC= 1.10D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85753  -0.00004   0.00014   0.00014   0.00028   2.85781
    R2        2.46453  -0.00002  -0.00008   0.00041   0.00033   2.46485
    R3        2.28247  -0.00015  -0.00002  -0.00022  -0.00024   2.28223
    R4        2.92795   0.00001  -0.00026  -0.00009  -0.00035   2.92761
    R5        2.83034   0.00002   0.00004   0.00049   0.00053   2.83087
    R6        2.04754   0.00003   0.00000   0.00015   0.00015   2.04769
    R7        2.88641   0.00001  -0.00017  -0.00006  -0.00023   2.88618
    R8        2.04748  -0.00001   0.00000   0.00002   0.00002   2.04750
    R9        2.04737  -0.00002  -0.00021   0.00018  -0.00003   2.04734
   R10        2.86150  -0.00002  -0.00005  -0.00006  -0.00011   2.86139
   R11        2.04735   0.00000  -0.00001   0.00003   0.00002   2.04737
   R12        2.05225   0.00000   0.00005  -0.00010  -0.00005   2.05220
   R13        2.84527   0.00003   0.00017   0.00014   0.00031   2.84558
   R14        2.04327   0.00003   0.00003  -0.00002   0.00002   2.04328
   R15        2.04538  -0.00001  -0.00005   0.00001  -0.00003   2.04535
   R16        1.94281  -0.00001   0.00000  -0.00008  -0.00008   1.94273
   R17        1.91595   0.00000  -0.00013   0.00025   0.00012   1.91608
   R18        1.81551  -0.00005  -0.00004  -0.00009  -0.00013   1.81538
   R19        4.00171  -0.00009  -0.00311   0.01293   0.00982   4.01152
   R20        2.84184  -0.00002   0.00019  -0.00057  -0.00037   2.84147
   R21        2.31067   0.00004   0.00009  -0.00017  -0.00009   2.31058
   R22        2.45456   0.00001  -0.00008   0.00023   0.00015   2.45470
   R23        2.80739  -0.00004  -0.00001  -0.00016  -0.00012   2.80727
   R24        2.90944  -0.00004  -0.00061   0.00093   0.00033   2.90977
   R25        2.05203  -0.00003   0.00010  -0.00034  -0.00024   2.05179
   R26        3.83021   0.00002  -0.00102   0.00428   0.00324   3.83344
   R27        1.82145  -0.00001   0.00000  -0.00009  -0.00009   1.82136
   R28        2.83326  -0.00003   0.00034  -0.00083  -0.00049   2.83278
   R29        1.90791   0.00004  -0.00008   0.00018   0.00010   1.90801
   R30        3.82915  -0.00009   0.00009   0.00052   0.00061   3.82976
   R31        2.86706   0.00003   0.00026  -0.00033  -0.00009   2.86696
   R32        2.05056   0.00002  -0.00005   0.00018   0.00012   2.05068
   R33        2.04276   0.00001  -0.00001  -0.00008  -0.00009   2.04267
   R34        2.88088   0.00002  -0.00009   0.00003  -0.00007   2.88081
   R35        2.04835   0.00000   0.00000   0.00002   0.00002   2.04837
   R36        2.05419   0.00010   0.00011   0.00021   0.00032   2.05451
   R37        2.04985  -0.00001   0.00005  -0.00011  -0.00007   2.04978
   R38        2.04664   0.00000  -0.00002   0.00002   0.00000   2.04664
   R39        4.29425   0.00002   0.00085  -0.00221  -0.00136   4.29289
   R40        4.08741  -0.00012   0.00135  -0.00841  -0.00706   4.08035
   R41        1.80730  -0.00004  -0.00009   0.00003  -0.00006   1.80724
   R42        1.84497  -0.00004  -0.00010   0.00038   0.00029   1.84525
   R43        3.27776  -0.00002   0.00088  -0.00713  -0.00625   3.27151
   R44        1.80666   0.00000   0.00001  -0.00007  -0.00006   1.80660
   R45        1.81425   0.00006   0.00018  -0.00046  -0.00028   1.81397
    A1        2.05852   0.00015  -0.00006   0.00059   0.00054   2.05906
    A2        2.12826  -0.00021  -0.00004  -0.00046  -0.00050   2.12776
    A3        2.09636   0.00006   0.00009  -0.00014  -0.00005   2.09631
    A4        1.98571   0.00002   0.00036  -0.00020   0.00016   1.98586
    A5        1.90653  -0.00009  -0.00019  -0.00066  -0.00085   1.90568
    A6        1.89260   0.00004  -0.00077   0.00083   0.00007   1.89266
    A7        1.83791   0.00000  -0.00024   0.00009  -0.00014   1.83777
    A8        1.94521  -0.00002   0.00005   0.00051   0.00056   1.94577
    A9        1.89331   0.00005   0.00085  -0.00067   0.00017   1.89349
   A10        1.82488   0.00000  -0.00014  -0.00013  -0.00026   1.82462
   A11        1.89342  -0.00001   0.00013  -0.00005   0.00007   1.89349
   A12        1.95781   0.00003  -0.00027   0.00039   0.00012   1.95793
   A13        1.93714   0.00003  -0.00005   0.00010   0.00005   1.93719
   A14        1.96495  -0.00004   0.00010   0.00008   0.00018   1.96513
   A15        1.88489   0.00000   0.00023  -0.00038  -0.00015   1.88474
   A16        1.80511   0.00003  -0.00026   0.00002  -0.00023   1.80488
   A17        1.95446   0.00001   0.00022  -0.00011   0.00011   1.95457
   A18        1.94207  -0.00002   0.00004   0.00012   0.00017   1.94223
   A19        1.94341   0.00000   0.00006  -0.00007  -0.00001   1.94339
   A20        1.92601  -0.00002  -0.00019  -0.00027  -0.00045   1.92555
   A21        1.89247   0.00001   0.00011   0.00027   0.00038   1.89285
   A22        1.79467   0.00000   0.00009   0.00016   0.00026   1.79493
   A23        2.01386  -0.00001  -0.00024  -0.00001  -0.00025   2.01361
   A24        1.96072   0.00000   0.00007  -0.00006   0.00002   1.96073
   A25        1.89177   0.00001  -0.00011   0.00018   0.00007   1.89184
   A26        1.87553   0.00000   0.00020  -0.00029  -0.00009   1.87544
   A27        1.91742   0.00000   0.00001   0.00000   0.00001   1.91743
   A28        1.88606   0.00000   0.00037  -0.00019   0.00019   1.88625
   A29        1.92898  -0.00002  -0.00022  -0.00010  -0.00033   1.92865
   A30        1.94406   0.00002   0.00018  -0.00012   0.00006   1.94411
   A31        1.90751   0.00000  -0.00032   0.00102   0.00070   1.90821
   A32        1.94892   0.00000  -0.00004  -0.00014  -0.00018   1.94873
   A33        1.84843   0.00000   0.00000  -0.00044  -0.00043   1.84800
   A34        2.00368  -0.00004  -0.00034   0.00047   0.00013   2.00381
   A35        2.14193  -0.00002  -0.00024   0.00047   0.00027   2.14220
   A36        2.00106  -0.00002   0.00026  -0.00075  -0.00051   2.00055
   A37        2.14006   0.00003  -0.00003   0.00028   0.00023   2.14029
   A38        1.89671   0.00000  -0.00012   0.00051   0.00041   1.89712
   A39        1.98266  -0.00003   0.00037  -0.00005   0.00028   1.98294
   A40        1.85445   0.00001  -0.00054   0.00016  -0.00038   1.85407
   A41        1.85622   0.00001  -0.00008   0.00008   0.00004   1.85626
   A42        1.93192  -0.00001  -0.00005   0.00040   0.00034   1.93226
   A43        1.94246   0.00001   0.00041  -0.00106  -0.00065   1.94181
   A44        1.99292  -0.00002   0.00012  -0.00031  -0.00019   1.99273
   A45        1.93914   0.00000   0.00008  -0.00002   0.00005   1.93919
   A46        1.88401   0.00004   0.00007  -0.00057  -0.00046   1.88355
   A47        1.90245  -0.00001   0.00000   0.00040   0.00038   1.90283
   A48        1.95246   0.00003  -0.00042   0.00114   0.00074   1.95320
   A49        1.89793   0.00003  -0.00018   0.00059   0.00041   1.89834
   A50        2.01503  -0.00010  -0.00056   0.00019  -0.00041   2.01461
   A51        1.80816   0.00001   0.00115  -0.00175  -0.00060   1.80757
   A52        1.81951  -0.00006   0.00032  -0.00127  -0.00091   1.81860
   A53        1.89830   0.00005  -0.00009   0.00054   0.00044   1.89874
   A54        1.91532   0.00000  -0.00005   0.00001  -0.00006   1.91526
   A55        1.93450   0.00000  -0.00009  -0.00026  -0.00037   1.93414
   A56        1.98881   0.00001  -0.00010   0.00059   0.00048   1.98929
   A57        1.90433  -0.00001   0.00002   0.00035   0.00037   1.90470
   A58        1.79900   0.00002  -0.00004  -0.00051  -0.00055   1.79845
   A59        1.94985  -0.00003  -0.00014   0.00024   0.00009   1.94993
   A60        1.93442   0.00003   0.00061  -0.00031   0.00030   1.93472
   A61        1.96336   0.00000   0.00018  -0.00022  -0.00004   1.96331
   A62        1.93612  -0.00002  -0.00043   0.00057   0.00015   1.93627
   A63        1.88155   0.00000  -0.00016   0.00021   0.00005   1.88160
   A64        1.80564  -0.00004  -0.00057   0.00062   0.00011   1.80575
   A65        1.89463   0.00003   0.00006  -0.00004   0.00001   1.89465
   A66        1.95864   0.00000   0.00007   0.00003   0.00007   1.95871
   A67        1.92862   0.00004   0.00003  -0.00017  -0.00015   1.92847
   A68        1.98878  -0.00001   0.00024  -0.00005   0.00018   1.98896
   A69        1.88551  -0.00001   0.00014  -0.00036  -0.00021   1.88529
   A70        1.53388   0.00003   0.00101  -0.00380  -0.00277   1.53111
   A71        1.56923  -0.00002   0.00027  -0.00161  -0.00130   1.56793
   A72        1.58087  -0.00010  -0.00017  -0.00367  -0.00385   1.57702
   A73        1.43722   0.00000   0.00015  -0.00072  -0.00054   1.43668
   A74        1.66826   0.00001  -0.00082   0.00097   0.00015   1.66841
   A75        1.78068   0.00009  -0.00197   0.02273   0.02078   1.80145
   A76        2.80014   0.00006  -0.00048   0.00601   0.00553   2.80567
   A77        1.75135  -0.00008  -0.00030  -0.00258  -0.00292   1.74843
   A78        1.72985   0.00001   0.00090  -0.00417  -0.00326   1.72658
   A79        2.04519   0.00008   0.00432  -0.00420   0.00014   2.04532
   A80        1.94314  -0.00020   0.00048   0.00032   0.00083   1.94397
   A81        1.85984   0.00009   0.00052   0.00009   0.00065   1.86049
   A82        2.09288   0.00000  -0.00065   0.00216   0.00150   2.09437
   A83        1.77205  -0.00002  -0.00248   0.01048   0.00798   1.78003
   A84        1.86593   0.00003  -0.00010   0.00086   0.00074   1.86667
   A85        3.15514  -0.00011  -0.00425   0.01214   0.00784   3.16297
   A86        2.97110   0.00003   0.00116  -0.00452  -0.00331   2.96779
   A87        3.01698  -0.00016  -0.00285   0.00509   0.00224   3.01921
   A88        3.08580   0.00011  -0.00303   0.00695   0.00388   3.08968
   A89        2.94778  -0.00001   0.00193  -0.01904  -0.01711   2.93066
   A90        3.31159   0.00009   0.00137  -0.00646  -0.00508   3.30650
    D1        1.21599  -0.00003  -0.00587   0.00322  -0.00268   1.21331
    D2       -3.01933  -0.00008  -0.00608   0.00276  -0.00334  -3.02267
    D3       -0.95902  -0.00005  -0.00561   0.00206  -0.00357  -0.96259
    D4       -1.91443  -0.00002  -0.00657   0.00399  -0.00256  -1.91699
    D5        0.13344  -0.00007  -0.00678   0.00353  -0.00321   0.13023
    D6        2.19375  -0.00004  -0.00631   0.00283  -0.00345   2.19030
    D7        0.03993   0.00000  -0.00075   0.00108   0.00035   0.04029
    D8       -3.11262  -0.00001  -0.00007   0.00032   0.00023  -3.11239
    D9       -2.74306  -0.00010   0.00648  -0.00832  -0.00178  -2.74484
   D10        0.05859  -0.00004   0.00587  -0.00161   0.00431   0.06290
   D11        1.78842  -0.00003   0.00680  -0.00577   0.00103   1.78945
   D12        0.42840  -0.00008   0.00965  -0.01788  -0.00824   0.42016
   D13       -3.05313  -0.00002   0.00904  -0.01116  -0.00215  -3.05528
   D14       -1.32330  -0.00001   0.00996  -0.01532  -0.00543  -1.32873
   D15        1.82290  -0.00009  -0.00363  -0.00182  -0.00545   1.81745
   D16       -2.39221  -0.00006  -0.00371  -0.00179  -0.00549  -2.39770
   D17       -0.31158  -0.00005  -0.00350  -0.00205  -0.00556  -0.31714
   D18       -0.26433   0.00001  -0.00344  -0.00095  -0.00439  -0.26873
   D19        1.80374   0.00004  -0.00352  -0.00092  -0.00444   1.79930
   D20       -2.39881   0.00005  -0.00332  -0.00119  -0.00451  -2.40332
   D21       -2.31380  -0.00003  -0.00434  -0.00046  -0.00480  -2.31860
   D22       -0.24573  -0.00001  -0.00441  -0.00044  -0.00485  -0.25057
   D23        1.83490   0.00000  -0.00421  -0.00070  -0.00491   1.82999
   D24       -2.30965   0.00003   0.00338   0.00157   0.00495  -2.30470
   D25       -0.22315   0.00002   0.00309   0.00264   0.00573  -0.21742
   D26        1.82665   0.00002   0.00306   0.00195   0.00501   1.83166
   D27       -0.17063   0.00001   0.00356   0.00103   0.00458  -0.16605
   D28        1.91587   0.00000   0.00327   0.00209   0.00536   1.92123
   D29       -2.31752  -0.00001   0.00325   0.00141   0.00465  -2.31287
   D30        1.91368   0.00001   0.00392   0.00133   0.00525   1.91893
   D31       -2.28301   0.00000   0.00363   0.00240   0.00603  -2.27698
   D32       -0.23321   0.00000   0.00360   0.00171   0.00531  -0.22790
   D33        0.59617  -0.00002   0.00211   0.00059   0.00270   0.59888
   D34        2.69054   0.00000   0.00214   0.00047   0.00260   2.69314
   D35       -1.47144   0.00000   0.00246   0.00083   0.00329  -1.46815
   D36       -1.44194  -0.00001   0.00207   0.00067   0.00274  -1.43920
   D37        0.65243   0.00000   0.00209   0.00055   0.00264   0.65507
   D38        2.77363   0.00000   0.00241   0.00091   0.00333   2.77696
   D39        2.72598  -0.00001   0.00174   0.00103   0.00278   2.72876
   D40       -1.46284   0.00001   0.00177   0.00091   0.00268  -1.46016
   D41        0.65836   0.00001   0.00209   0.00127   0.00336   0.66172
   D42       -0.69609   0.00002   0.00015  -0.00006   0.00009  -0.69599
   D43       -2.75187   0.00001   0.00034  -0.00038  -0.00004  -2.75191
   D44        1.31507   0.00002   0.00047  -0.00033   0.00014   1.31521
   D45       -2.79799   0.00000   0.00001   0.00010   0.00011  -2.79789
   D46        1.42941  -0.00001   0.00020  -0.00022  -0.00002   1.42939
   D47       -0.78684   0.00000   0.00033  -0.00017   0.00016  -0.78668
   D48        1.38264   0.00000  -0.00003  -0.00003  -0.00006   1.38258
   D49       -0.67314   0.00000   0.00016  -0.00035  -0.00019  -0.67333
   D50       -2.88939   0.00000   0.00029  -0.00030  -0.00001  -2.88940
   D51        0.54170  -0.00002  -0.00231  -0.00068  -0.00298   0.53872
   D52       -1.55831   0.00000  -0.00207  -0.00104  -0.00311  -1.56142
   D53        2.68563   0.00001  -0.00185  -0.00105  -0.00290   2.68272
   D54        2.68180  -0.00003  -0.00258  -0.00051  -0.00309   2.67871
   D55        0.58180   0.00000  -0.00235  -0.00087  -0.00322   0.57857
   D56       -1.45746   0.00000  -0.00213  -0.00088  -0.00301  -1.46047
   D57       -1.53008  -0.00002  -0.00252  -0.00057  -0.00309  -1.53317
   D58        2.65310   0.00000  -0.00229  -0.00093  -0.00321   2.64988
   D59        0.61385   0.00001  -0.00207  -0.00094  -0.00301   0.61084
   D60       -0.05568   0.00002  -0.00570   0.00838   0.00269  -0.05300
   D61       -2.11800   0.00003  -0.00574   0.00796   0.00218  -2.11582
   D62        2.02377   0.00002  -0.00611   0.00921   0.00310   2.02686
   D63        3.10283   0.00001  -0.00507   0.00855   0.00349   3.10633
   D64        1.04051   0.00002  -0.00511   0.00813   0.00299   1.04350
   D65       -1.10090   0.00001  -0.00549   0.00939   0.00390  -1.09700
   D66       -0.00108   0.00000   0.00357   0.00049   0.00405   0.00296
   D67        3.12225   0.00000   0.00289   0.00030   0.00317   3.12542
   D68        3.12329   0.00000  -0.00091   0.00064  -0.00026   3.12303
   D69       -0.00139  -0.00001  -0.00028   0.00081   0.00054  -0.00086
   D70       -2.15355   0.00006   0.00572  -0.01323  -0.00749  -2.16105
   D71        2.07094   0.00000   0.00589  -0.01383  -0.00793   2.06301
   D72        0.08186  -0.00002   0.00474  -0.01258  -0.00784   0.07401
   D73       -0.01286   0.00003   0.00605  -0.01295  -0.00690  -0.01976
   D74       -2.07155  -0.00003   0.00622  -0.01355  -0.00734  -2.07889
   D75        2.22255  -0.00005   0.00507  -0.01230  -0.00725   2.21530
   D76        2.09942   0.00004   0.00647  -0.01395  -0.00747   2.09194
   D77        0.04072  -0.00001   0.00664  -0.01456  -0.00791   0.03281
   D78       -1.94836  -0.00004   0.00549  -0.01331  -0.00782  -1.95618
   D79        1.69518  -0.00005  -0.00494   0.00988   0.00497   1.70014
   D80       -2.53902  -0.00002  -0.00516   0.00999   0.00486  -2.53417
   D81       -0.45632  -0.00002  -0.00490   0.00953   0.00464  -0.45168
   D82       -0.39036  -0.00004  -0.00494   0.00922   0.00427  -0.38609
   D83        1.65863  -0.00001  -0.00516   0.00932   0.00416   1.66278
   D84       -2.54186  -0.00001  -0.00491   0.00887   0.00394  -2.53792
   D85       -2.49585  -0.00005  -0.00507   0.00928   0.00420  -2.49165
   D86       -0.44686  -0.00001  -0.00529   0.00939   0.00409  -0.44278
   D87        1.63583  -0.00001  -0.00504   0.00893   0.00388   1.63971
   D88        0.04032  -0.00001  -0.00032  -0.00648  -0.00678   0.03354
   D89       -2.75941  -0.00008   0.00007  -0.01250  -0.01241  -2.77182
   D90        1.76839  -0.00010  -0.00039  -0.01159  -0.01200   1.75639
   D91        0.41468   0.00000  -0.00480   0.01161   0.00682   0.42150
   D92       -1.64985   0.00000  -0.00482   0.01232   0.00751  -1.64234
   D93        2.55130  -0.00002  -0.00476   0.01157   0.00682   2.55812
   D94        2.47628   0.00002  -0.00486   0.01210   0.00724   2.48352
   D95        0.41175   0.00003  -0.00488   0.01280   0.00792   0.41967
   D96       -1.67029   0.00001  -0.00482   0.01205   0.00724  -1.66305
   D97       -1.78439   0.00000  -0.00388   0.01042   0.00651  -1.77788
   D98        2.43426   0.00000  -0.00390   0.01113   0.00720   2.44146
   D99        0.35223  -0.00002  -0.00384   0.01037   0.00652   0.35875
   D100       2.87927   0.00001  -0.00079  -0.00835  -0.00915   2.87012
   D101      -0.06851   0.00002  -0.00272   0.01069   0.00796  -0.06055
   D102       1.41728   0.00001  -0.00457   0.00934   0.00477   1.42206
   D103      -1.82961  -0.00008  -0.00077  -0.01268  -0.01346  -1.84308
   D104      -1.24028   0.00001  -0.00149  -0.00801  -0.00949  -1.24977
   D105       2.09513   0.00002  -0.00342   0.01103   0.00763   2.10276
   D106      -2.70226   0.00001  -0.00527   0.00968   0.00443  -2.69783
   D107       0.33403  -0.00009  -0.00147  -0.01235  -0.01380   0.32023
   D108       0.83264   0.00000  -0.00124  -0.00836  -0.00961   0.82304
   D109      -2.11514   0.00001  -0.00317   0.01068   0.00751  -2.10763
   D110      -0.62934   0.00000  -0.00503   0.00933   0.00431  -0.62503
   D111       2.40695  -0.00009  -0.00122  -0.01269  -0.01392   2.39303
   D112      -0.65246  -0.00003   0.00161  -0.00561  -0.00401  -0.65647
   D113      -2.76456  -0.00002   0.00149  -0.00516  -0.00367  -2.76823
   D114       1.41990  -0.00002   0.00138  -0.00537  -0.00400   1.41590
   D115       1.38711   0.00000   0.00164  -0.00581  -0.00417   1.38294
   D116      -0.72499   0.00001   0.00152  -0.00536  -0.00383  -0.72882
   D117      -2.82372   0.00000   0.00141  -0.00557  -0.00416  -2.82788
   D118      -2.74007   0.00000   0.00152  -0.00511  -0.00361  -2.74367
   D119       1.43102   0.00000   0.00140  -0.00466  -0.00327   1.42775
   D120      -0.66771   0.00000   0.00128  -0.00488  -0.00359  -0.67130
   D121       0.63858   0.00005   0.00201  -0.00220  -0.00017   0.63841
   D122      -1.38645   0.00002   0.00223  -0.00241  -0.00018  -1.38663
   D123       2.77007   0.00002   0.00185  -0.00178   0.00009   2.77016
   D124       2.74146   0.00003   0.00191  -0.00235  -0.00043   2.74103
   D125       0.71642   0.00000   0.00213  -0.00256  -0.00043   0.71599
   D126      -1.41024   0.00000   0.00175  -0.00192  -0.00016  -1.41041
   D127      -1.43260   0.00002   0.00153  -0.00182  -0.00029  -1.43289
   D128       2.82556  -0.00001   0.00174  -0.00203  -0.00029   2.82526
   D129       0.69889  -0.00002   0.00136  -0.00140  -0.00003   0.69886
   D130       2.90624   0.00001  -0.00825   0.01937   0.01112   2.91736
   D131      -1.23030   0.00002  -0.00354   0.01641   0.01284  -1.21746
   D132      -0.09997   0.00000  -0.00902   0.02147   0.01248  -0.08749
   D133       2.04667   0.00002  -0.00431   0.01851   0.01420   2.06087
   D134       1.37113   0.00000  -0.00923   0.02391   0.01464   1.38577
   D135      -2.76541   0.00002  -0.00453   0.02095   0.01636  -2.74905
   D136      -1.80612  -0.00003  -0.00799   0.01710   0.00916  -1.79696
   D137       0.34052  -0.00001  -0.00328   0.01414   0.01089   0.35141
   D138      -2.51355  -0.00001   0.01059  -0.04636  -0.03579  -2.54934
   D139      -0.48691   0.00000   0.00782  -0.03331  -0.02548  -0.51239
   D140      -0.30207   0.00000   0.01695  -0.05021  -0.03326  -0.33533
   D141       1.72458   0.00001   0.01418  -0.03715  -0.02295   1.70163
         Item               Value     Threshold  Converged?
 Maximum Force            0.000205     0.000450     YES
 RMS     Force            0.000042     0.000300     YES
 Maximum Displacement     0.110141     0.001800     NO 
 RMS     Displacement     0.017725     0.001200     NO 
 Predicted change in Energy=-7.338833D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug 31 21:28:17 2022, MaxMem=  1073741824 cpu:        12.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.820832    1.638677   -0.473607
      2          6           0        3.224010    1.240586   -0.873151
      3          6           0        4.251978    1.330963    0.282359
      4          6           0        4.483462   -0.118614    0.704001
      5          6           0        4.371616   -0.884989   -0.597119
      6          7           0        3.227067   -0.197329   -1.293259
      7          8           0        1.593946    2.895010   -0.206284
      8          8           0        0.927814    0.830152   -0.387858
      9          1           0        5.455719   -0.257728    1.161355
     10          1           0        3.723291   -0.451560    1.404454
     11          1           0        5.163120    1.773589   -0.102158
     12          1           0        3.897462    1.950066    1.097713
     13          1           0        2.344284   -0.652079   -1.027224
     14          1           0        4.129628   -1.934107   -0.497549
     15          1           0        5.248548   -0.767449   -1.220544
     16          1           0        3.524299    1.846573   -1.719779
     17          1           0        2.350736    3.475064   -0.323187
     18          6           0       -3.396111   -0.863494   -0.681855
     19          6           0       -3.324184    0.635694   -0.772405
     20          8           0       -2.419313   -1.559168   -0.443298
     21          8           0       -4.575674   -1.362775   -0.897911
     22          1           0       -4.560536   -2.324961   -0.843841
     23          7           0       -1.937816    1.065881   -0.456559
     24          6           0       -2.005020    2.040268    0.680619
     25          1           0       -1.546605    1.532846   -1.261758
     26          6           0       -3.305948    1.702023    1.384083
     27          1           0       -2.035341    3.047087    0.276896
     28          1           0       -1.128250    1.934804    1.303978
     29          6           0       -4.241731    1.358926    0.230581
     30          1           0       -3.668180    2.532685    1.978837
     31          1           0       -3.177329    0.849767    2.046743
     32          1           0       -4.617491    2.263441   -0.235491
     33          1           0       -5.091612    0.752772    0.519104
     34          1           0       -3.581526    0.890594   -1.795968
     35         29           0       -0.700869   -0.514799   -0.176184
     36         17           0        0.688125   -2.256519   -0.620845
     37          8           0       -0.487656   -0.456150    1.971690
     38          8           0        1.820849   -1.768776    2.428874
     39          1           0       -1.201086   -0.823676    2.491829
     40          1           0        0.329063   -0.906571    2.260790
     41          1           0        1.975413   -2.310520    3.201263
     42          1           0        1.795801   -2.359816    1.672915
     43          1           0        3.293242   -0.288023   -2.300968
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512289   0.000000
     3  C    2.564497   1.549222   0.000000
     4  C    3.400652   2.433321   1.527299   0.000000
     5  C    3.590353   2.431308   2.387098   1.514184   0.000000
     6  N    2.453618   1.498031   2.422538   2.360884   1.505815
     7  O    1.304344   2.416390   3.122523   4.273155   4.707079
     8  O    1.207703   2.382537   3.427837   3.838613   3.852956
     9  H    4.413825   3.371154   2.178432   1.083424   2.158927
    10  H    3.393457   2.880993   2.171635   1.085978   2.148134
    11  H    3.365570   2.153756   1.083490   2.166162   2.817712
    12  H    2.622671   2.200273   1.083407   2.185828   3.336886
    13  H    2.414136   2.092806   3.047419   2.803179   2.085500
    14  H    4.253927   3.322634   3.359153   2.205660   1.081259
    15  H    4.254009   2.872567   2.766804   2.170304   1.082352
    16  H    2.120840   1.083593   2.191786   3.264455   3.072416
    17  H    1.917223   2.461292   2.928921   4.303273   4.813424
    18  C    5.789709   6.949083   8.014900   8.035118   7.768219
    19  C    5.250376   6.576845   7.680766   7.981735   7.846562
    20  O    5.310928   6.314308   7.306542   7.144214   6.826044
    21  O    7.078421   8.222723   9.304661   9.283427   8.965085
    22  H    7.521260   8.562309   9.607004   9.437038   9.050841
    23  N    3.802081   5.181556   6.239377   6.631949   6.605647
    24  C    4.016299   5.513297   6.309655   6.838254   7.131004
    25  H    3.460060   4.795331   6.004050   6.553872   6.427519
    26  C    5.453338   6.924476   7.646811   8.028209   8.340430
    27  H    4.173361   5.678629   6.517322   7.259399   7.567973
    28  H    3.456095   4.915689   5.509554   6.005649   6.466369
    29  C    6.109731   7.547816   8.493913   8.862068   8.939238
    30  H    6.078075   7.570049   8.188473   8.666249   9.107929
    31  H    5.652978   7.046677   7.651092   7.837630   8.184494
    32  H    6.472947   7.933598   8.933374   9.454321   9.531392
    33  H    7.039331   8.445466   9.364455   9.616421   9.668551
    34  H    5.611928   6.876729   8.116474   8.503669   8.236649
    35  Cu   3.329399   4.355665   5.305450   5.273423   5.103365
    36  Cl   4.059219   4.327137   5.136814   4.553070   3.930619
    37  O    3.961931   4.974786   5.339638   5.141301   5.513184
    38  O    4.476063   4.682787   4.486235   3.575994   4.055136
    39  H    4.897855   5.930071   6.265791   6.000628   6.371841
    40  H    4.022510   4.776252   4.930518   4.505941   4.950792
    41  H    5.396732   5.547089   5.192605   4.163061   4.711861
    42  H    4.538296   4.635205   4.646321   3.631157   3.736709
    43  H    3.036348   2.092869   3.195915   3.236536   2.102941
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.662125   0.000000
     8  O    2.676197   2.177232   0.000000
     9  H    3.315972   5.169476   4.907694   0.000000
    10  H    2.754729   4.281135   3.559475   1.760106   0.000000
    11  H    3.008577   3.742650   4.348506   2.410048   3.048652
    12  H    3.282907   2.810608   3.504274   2.703067   2.427393
    13  H    1.028046   3.717363   2.147599   3.824450   2.802664
    14  H    2.112859   5.462133   4.231403   2.705684   2.445541
    15  H    2.101597   5.272423   4.681286   2.444622   3.052345
    16  H    2.108981   2.667611   3.090123   4.057018   3.883535
    17  H    3.898136   0.960657   3.004072   5.077255   4.504113
    18  C    6.684615   6.265237   4.653086   9.061968   7.430226
    19  C    6.624508   5.441783   4.273778   9.034618   7.455718
    20  O    5.870148   6.000176   4.112807   8.141546   6.509421
    21  O    7.899199   7.528034   5.946215  10.300027   8.660486
    22  H    8.085515   8.095197   6.347019  10.422074   8.785571
    23  N    5.382544   3.985184   2.876130   7.683355   6.149319
    24  C    6.023102   3.803910   3.347766   7.821413   6.288615
    25  H    5.077641   3.582258   2.716658   7.623003   6.230438
    26  C    7.311359   5.287858   4.671688   8.980926   7.351770
    27  H    6.378444   3.664466   3.759918   8.235292   6.831819
    28  H    5.500947   3.257796   2.882701   6.940907   5.407613
    29  C    7.779908   6.050250   5.233189   9.875244   8.252116
    30  H    8.105802   5.709291   5.442704   9.576023   7.991839
    31  H    7.298514   5.658994   4.772826   8.748712   7.051563
    32  H    8.289231   6.243531   5.729567  10.477453   8.923525
    33  H    8.566666   7.057765   6.087861  10.615073   8.940736
    34  H    6.913264   5.773238   4.724465   9.577901   8.087300
    35  Cu   4.096014   4.110217   2.122807   6.305448   4.698469
    36  Cl   3.337460   5.246963   3.104718   5.468213   4.070865
    37  O    4.952378   4.506319   3.037366   6.001642   4.248982
    38  O    4.277987   5.361571   3.935215   4.135475   2.530569
    39  H    5.858988   5.377792   3.944611   6.812012   5.056712
    40  H    4.640336   4.705146   3.223359   5.283214   3.530032
    41  H    5.121811   6.233333   4.882937   4.526334   3.120790
    42  H    3.939932   5.584383   3.895649   4.251525   2.725569
    43  H    1.013944   4.172170   3.241227   4.082267   3.733878
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.752919   0.000000
    13  H    3.832159   3.701199   0.000000
    14  H    3.869296   4.205421   2.260886   0.000000
    15  H    2.777582   3.818984   2.912977   1.770817   0.000000
    16  H    2.303857   2.843980   2.848741   4.019180   3.171023
    17  H    3.294446   2.595561   4.186767   5.696841   5.215504
    18  C    8.975004   8.017431   5.754660   7.603745   8.661960
    19  C    8.589433   7.574766   5.818489   7.889153   8.698355
    20  O    8.289567   7.388578   4.884223   6.559889   7.747711
    21  O   10.262266   9.314047   6.957559   8.733213   9.847530
    22  H   10.578170   9.673842   7.106947   8.705839   9.939109
    23  N    7.144910   6.103115   4.649024   6.768714   7.455777
    24  C    7.215683   5.917888   5.392763   7.403894   8.006993
    25  H    6.813445   5.948028   4.468547   6.695028   7.174062
    26  C    8.598787   7.213366   6.578853   8.488214   9.276948
    27  H    7.320062   6.088953   5.879257   7.963599   8.357515
    28  H    6.448608   5.029966   4.917821   6.771947   7.371496
    29  C    9.419866   8.206572   7.000129   9.025181   9.833242
    30  H    9.104868   7.639029   7.438337   9.321510  10.031699
    31  H    8.662234   7.222464   6.495616   8.222834   9.180739
    32  H    9.793778   8.624388   7.589032   9.705678  10.367997
    33  H   10.324124   9.086900   7.723812   9.658373  10.595110
    34  H    8.950837   8.088951   6.171388   8.314248   9.002801
    35  Cu   6.295122   5.370570   3.164818   5.044940   6.045667
    36  Cl   6.044534   5.563151   2.341418   3.458771   4.834711
    37  O    6.419022   5.077693   4.129377   5.440662   6.572009
    38  O    5.488648   4.462522   3.669552   3.731186   5.105882
    39  H    7.346950   5.969288   4.998282   6.211759   7.441952
    40  H    6.011230   4.716630   3.864831   4.807137   6.028298
    41  H    6.144429   5.125601   4.557038   4.296922   5.713743
    42  H    5.619142   4.829381   3.241597   3.215415   4.777991
    43  H    3.547034   4.114019   1.629565   2.580980   2.284817
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.445342   0.000000
    18  C    7.504254   7.209576   0.000000
    19  C    7.018936   6.361489   1.503642   0.000000
    20  O    6.968141   6.936230   1.222705   2.396774   0.000000
    21  O    8.751283   8.468185   1.298973   2.361326   2.212496
    22  H    9.139667   9.037536   1.875635   3.209228   2.309050
    23  N    5.660380   4.920735   2.428965   1.485542   2.668876
    24  C    6.030986   4.694558   3.496185   2.413359   3.793516
    25  H    5.101203   4.454480   3.082111   2.050399   3.315425
    26  C    7.503807   6.168996   3.295164   2.405791   3.841980
    27  H    6.028062   4.447576   4.250123   2.928646   4.678002
    28  H    5.549514   4.138045   4.113053   3.289556   4.114324
    29  C    8.022027   6.945885   2.546913   1.539785   3.505794
    30  H    8.116789   6.512661   4.322886   3.359500   4.916266
    31  H    7.751911   6.562641   3.229300   2.831076   3.546528
    32  H    8.286473   7.073324   3.386552   2.147203   4.414466
    33  H    8.968997   7.969245   2.632364   2.192146   3.662304
    34  H    7.170247   6.636286   2.086253   1.085762   3.030147
    35  Cu   5.080434   5.025228   2.764348   2.925900   2.028572
    36  Cl   5.107534   5.975276   4.315695   4.948382   3.189669
    37  O    5.918213   5.364455   3.958073   4.094884   3.283308
    38  O    5.760539   5.945796   6.141079   6.519281   5.125649
    39  H    6.870017   6.246513   3.859014   4.158429   3.261900
    40  H    5.799505   5.473831   4.747414   4.992501   3.910440
    41  H    6.625490   6.784954   6.784229   7.249548   5.758556
    42  H    5.673781   6.191785   5.894054   6.416145   4.783992
    43  H    2.224335   4.354395   6.906529   6.854202   6.140035
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.963822   0.000000
    23  N    3.612680   4.304237   0.000000
    24  C    4.547607   5.282979   1.499040   0.000000
    25  H    4.206218   4.913360   1.009677   2.059235   0.000000
    26  C    4.026499   4.770140   2.380005   1.517130   3.181883
    27  H    5.223060   6.040825   2.114863   1.085171   2.213424
    28  H    5.254244   5.877016   2.123657   1.080936   2.630512
    29  C    2.965244   3.850590   2.421996   2.381101   3.085616
    30  H    4.926849   5.688632   3.328188   2.166552   4.000277
    31  H    3.939759   4.510836   2.801717   2.158216   3.751271
    32  H    3.686461   4.628905   2.943413   2.777422   3.319237
    33  H    2.598012   3.407653   3.316079   3.348251   4.043149
    34  H    2.621548   3.493537   2.127562   3.152872   2.199720
    35  Cu   4.031633   4.315029   2.026622   2.993875   2.467102
    36  Cl   5.346319   5.253842   4.238030   5.235381   4.445680
    37  O    5.076266   5.292261   3.211843   3.193957   3.941150
    38  O    7.221347   7.193197   5.521646   5.674723   5.988424
    39  H    4.813399   4.966534   3.578574   3.482666   4.445446
    40  H    5.851663   5.963116   4.051332   4.077835   4.677310
    41  H    7.785769   7.686463   6.331912   6.413021   6.862553
    42  H    6.942546   6.836542   5.496359   5.898443   5.910736
    43  H    8.064955   8.243432   5.709542   6.510175   5.274432
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.156270   0.000000
    28  H    2.191568   1.764903   0.000000
    29  C    1.524458   2.778523   3.343289   0.000000
    30  H    1.083949   2.413997   2.695207   2.182446   0.000000
    31  H    1.087199   3.043799   2.434693   2.165789   1.754354
    32  H    2.158323   2.746660   3.827894   1.084697   2.424239
    33  H    2.199514   3.829274   4.209687   1.083035   2.706486
    34  H    3.293491   3.367182   4.088838   2.182225   4.117417
    35  Cu   3.759676   3.830552   2.893802   4.026662   4.768250
    36  Cl   5.970126   6.029216   4.956950   6.172507   6.976548
    37  O    3.598022   4.188117   2.563760   4.518744   4.364508
    38  O    6.278701   6.534045   4.866116   7.167279   6.988172
    39  H    3.469395   4.537038   3.004249   4.372930   4.197008
    40  H    4.559241   5.015740   3.333566   5.490572   5.280713
    41  H    6.877166   7.303562   5.590635   7.806579   7.536651
    42  H    6.527618   6.772084   5.208642   7.236102   7.340657
    43  H    7.815957   6.794272   6.122597   8.117697   8.644913
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.046496   0.000000
    33  H    2.451034   1.753946   0.000000
    34  H    3.864126   2.322288   2.767474   0.000000
    35  Cu   3.596707   4.802298   4.622638   3.591241   0.000000
    36  Cl   5.630877   6.980551   6.615185   5.432785   2.271699
    37  O    2.990886   5.415105   4.976737   5.057766   2.159227
    38  O    5.655491   8.050456   7.601812   7.355759   3.836385
    39  H    2.627556   5.351672   4.638213   5.195230   2.732016
    40  H    3.927508   6.383478   5.930481   5.914372   2.674526
    41  H    6.153948   8.729192   8.156015   8.130130   4.668431
    42  H    5.930699   8.133071   7.645649   7.177323   3.613394
    43  H    7.878163   8.564803   8.907403   6.993325   4.529797
                   36         37         38         39         40
    36  Cl   0.000000
    37  O    3.368237   0.000000
    38  O    3.289642   2.694661   0.000000
    39  H    3.912913   0.956349   3.166902   0.000000
    40  H    3.202360   0.976466   1.731207   1.549712   0.000000
    41  H    4.033428   3.319224   0.956013   3.578289   2.359244
    42  H    2.549304   2.987873   0.959911   3.465787   2.146821
    43  H    3.672115   5.707807   5.170298   6.592178   5.475272
                   41         42         43
    41  H    0.000000
    42  H    1.539655   0.000000
    43  H    6.008471   4.725083   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.47D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.826267    1.630551   -0.498540
      2          6           0        3.227028    1.224519   -0.898573
      3          6           0        4.259946    1.328151    0.251396
      4          6           0        4.490461   -0.116181    0.691179
      5          6           0        4.371784   -0.899437   -0.599238
      6          7           0        3.225649   -0.218816   -1.299673
      7          8           0        1.602845    2.890737   -0.246892
      8          8           0        0.932099    0.824951   -0.398445
      9          1           0        5.464343   -0.251123    1.146318
     10          1           0        3.732578   -0.438391    1.399094
     11          1           0        5.170313    1.763908   -0.142683
     12          1           0        3.909975    1.958640    1.059960
     13          1           0        2.343126   -0.668314   -1.024021
     14          1           0        4.128247   -1.946682   -0.484832
     15          1           0        5.246343   -0.791824   -1.227770
     16          1           0        3.524938    1.818704   -1.754358
     17          1           0        2.360230    3.467738   -0.374560
     18          6           0       -3.396173   -0.864087   -0.652234
     19          6           0       -3.321814    0.633635   -0.762862
     20          8           0       -2.419699   -1.558435   -0.408542
     21          8           0       -4.577555   -1.363900   -0.856816
     22          1           0       -4.563996   -2.325316   -0.790113
     23          7           0       -1.933345    1.065277   -0.458440
     24          6           0       -1.994006    2.054710    0.666044
     25          1           0       -1.544602    1.520824   -1.271338
     26          6           0       -3.292637    1.728284    1.379268
     27          1           0       -2.024115    3.056172    0.249194
     28          1           0       -1.114859    1.955790    1.287122
     29          6           0       -4.233837    1.371804    0.234262
     30          1           0       -3.650844    2.567418    1.964493
     31          1           0       -3.162869    0.884599    2.052585
     32          1           0       -4.609832    2.270814   -0.242157
     33          1           0       -5.083648    0.771149    0.534263
     34          1           0       -3.582920    0.875505   -1.788631
     35         29           0       -0.698209   -0.513948   -0.162323
     36         17           0        0.685664   -2.264058   -0.589674
     37          8           0       -0.475981   -0.427378    1.983692
     38          8           0        1.831937   -1.738307    2.448646
     39          1           0       -1.187935   -0.786634    2.511574
     40          1           0        0.341084   -0.875519    2.275345
     41          1           0        1.988688   -2.270109    3.227475
     42          1           0        1.802647   -2.339219    1.700665
     43          1           0        3.287474   -0.322924   -2.306361
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4626076      0.1725504      0.1510400
 Leave Link  202 at Wed Aug 31 21:28:19 2022, MaxMem=  1073741824 cpu:         1.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2569.6485857338 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3036
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.81D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     225
 GePol: Fraction of low-weight points (<1% of avg)   =       7.41%
 GePol: Cavity surface area                          =    388.352 Ang**2
 GePol: Cavity volume                                =    428.551 Ang**3
 Leave Link  301 at Wed Aug 31 21:28:19 2022, MaxMem=  1073741824 cpu:         2.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.15D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.56D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   546   546   546   547   547 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Wed Aug 31 21:28:22 2022, MaxMem=  1073741824 cpu:        41.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug 31 21:28:23 2022, MaxMem=  1073741824 cpu:         2.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-32495.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.002435   -0.000615    0.000129 Ang=   0.29 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.16766449606    
 Leave Link  401 at Wed Aug 31 21:28:44 2022, MaxMem=  1073741824 cpu:       294.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    27651888.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   3002.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.21D-15 for   2263    755.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   3002.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.73D-10 for   2700   2650.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.89D-15 for    130.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.26D-15 for   2446    168.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for     16.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.50D-16 for   3019    756.
 E= -3055.57702132240    
 DIIS: error= 2.65D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.57702132240     IErMin= 1 ErrMin= 2.65D-03
 ErrMax= 2.65D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-03 BMatP= 9.11D-03
 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.65D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.489 Goal=   None    Shift=    0.000
 Gap=     0.487 Goal=   None    Shift=    0.000
 GapD=    0.487 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=8.25D-04 MaxDP=1.09D-01              OVMax= 4.39D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.15D-04    CP:  9.99D-01
 E= -3055.57817743512     Delta-E=       -0.001156112711 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.57817743512     IErMin= 2 ErrMin= 1.27D-04
 ErrMax= 1.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-05 BMatP= 9.11D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
 Coeff-Com: -0.366D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.365D-01 0.104D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.23D-04 MaxDP=1.68D-02 DE=-1.16D-03 OVMax= 1.28D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.82D-05    CP:  9.98D-01  1.11D+00
 E= -3055.57821658557     Delta-E=       -0.000039150459 Rises=F Damp=F
 DIIS: error= 4.33D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57821658557     IErMin= 3 ErrMin= 4.33D-05
 ErrMax= 4.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 8.46D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-01 0.298D+00 0.719D+00
 Coeff:     -0.167D-01 0.298D+00 0.719D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.09D-04 MaxDP=2.86D-02 DE=-3.92D-05 OVMax= 5.83D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.34D-05    CP:  9.99D-01  1.11D+00  7.51D-01
 E= -3055.57822124497     Delta-E=       -0.000004659396 Rises=F Damp=F
 DIIS: error= 3.45D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57822124497     IErMin= 4 ErrMin= 3.45D-05
 ErrMax= 3.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 2.54D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.392D-03-0.109D+00 0.392D+00 0.717D+00
 Coeff:      0.392D-03-0.109D+00 0.392D+00 0.717D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.79D-05 MaxDP=1.03D-02 DE=-4.66D-06 OVMax= 4.00D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.63D-06    CP:  9.99D-01  1.12D+00  9.29D-01  8.40D-01
 E= -3055.57822432334     Delta-E=       -0.000003078374 Rises=F Damp=F
 DIIS: error= 1.81D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57822432334     IErMin= 5 ErrMin= 1.81D-05
 ErrMax= 1.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-07 BMatP= 1.11D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.691D-03-0.498D-01 0.117D+00 0.256D+00 0.677D+00
 Coeff:      0.691D-03-0.498D-01 0.117D+00 0.256D+00 0.677D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.35D-05 MaxDP=3.80D-03 DE=-3.08D-06 OVMax= 2.60D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.14D-06    CP:  9.99D-01  1.12D+00  9.11D-01  9.46D-01  1.11D+00
 E= -3055.57822501120     Delta-E=       -0.000000687851 Rises=F Damp=F
 DIIS: error= 1.63D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57822501120     IErMin= 6 ErrMin= 1.63D-05
 ErrMax= 1.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-07 BMatP= 7.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.546D-04 0.349D-01-0.134D+00-0.241D+00 0.101D+00 0.124D+01
 Coeff:     -0.546D-04 0.349D-01-0.134D+00-0.241D+00 0.101D+00 0.124D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.45D-05 MaxDP=3.30D-03 DE=-6.88D-07 OVMax= 5.28D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.92D-06    CP:  9.99D-01  1.12D+00  8.96D-01  1.08D+00  1.71D+00
                    CP:  2.23D+00
 E= -3055.57822616750     Delta-E=       -0.000001156308 Rises=F Damp=F
 DIIS: error= 1.46D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57822616750     IErMin= 7 ErrMin= 1.46D-05
 ErrMax= 1.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-07 BMatP= 4.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.533D-03 0.373D-01-0.818D-01-0.185D+00-0.526D+00-0.804D-01
 Coeff-Com:  0.184D+01
 Coeff:     -0.533D-03 0.373D-01-0.818D-01-0.185D+00-0.526D+00-0.804D-01
 Coeff:      0.184D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.64D-05 MaxDP=6.30D-03 DE=-1.16D-06 OVMax= 9.68D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.46D-06    CP:  9.99D-01  1.12D+00  8.35D-01  1.33D+00  2.74D+00
                    CP:  3.00D+00  2.09D+00
 E= -3055.57822782994     Delta-E=       -0.000001662441 Rises=F Damp=F
 DIIS: error= 1.07D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57822782994     IErMin= 8 ErrMin= 1.07D-05
 ErrMax= 1.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 3.42D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-03-0.272D-01 0.127D+00 0.213D+00-0.291D+00-0.151D+01
 Coeff-Com:  0.648D+00 0.184D+01
 Coeff:     -0.130D-03-0.272D-01 0.127D+00 0.213D+00-0.291D+00-0.151D+01
 Coeff:      0.648D+00 0.184D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.00D-05 MaxDP=8.78D-03 DE=-1.66D-06 OVMax= 1.58D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.50D-05    CP:  9.99D-01  1.12D+00  7.53D-01  1.71D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -3055.57822944346     Delta-E=       -0.000001613517 Rises=F Damp=F
 DIIS: error= 4.84D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57822944346     IErMin= 9 ErrMin= 4.84D-06
 ErrMax= 4.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-08 BMatP= 2.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-03-0.271D-01 0.799D-01 0.158D+00 0.170D+00-0.455D+00
 Coeff-Com: -0.679D+00 0.596D+00 0.116D+01
 Coeff:      0.222D-03-0.271D-01 0.799D-01 0.158D+00 0.170D+00-0.455D+00
 Coeff:     -0.679D+00 0.596D+00 0.116D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.37D-05 MaxDP=5.54D-03 DE=-1.61D-06 OVMax= 8.76D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.86D-06    CP:  9.99D-01  1.12D+00  7.10D-01  1.93D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.74D+00
 E= -3055.57822977029     Delta-E=       -0.000000326826 Rises=F Damp=F
 DIIS: error= 2.25D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57822977029     IErMin=10 ErrMin= 2.25D-06
 ErrMax= 2.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-09 BMatP= 5.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.438D-04 0.153D-03-0.675D-02-0.879D-02 0.597D-01 0.138D+00
 Coeff-Com: -0.163D+00-0.164D+00 0.131D+00 0.101D+01
 Coeff:      0.438D-04 0.153D-03-0.675D-02-0.879D-02 0.597D-01 0.138D+00
 Coeff:     -0.163D+00-0.164D+00 0.131D+00 0.101D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.52D-06 MaxDP=7.12D-04 DE=-3.27D-07 OVMax= 1.48D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.99D-07    CP:  1.00D+00  1.12D+00  7.03D-01  1.96D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.88D+00  1.14D+00
 E= -3055.57822979678     Delta-E=       -0.000000026494 Rises=F Damp=F
 DIIS: error= 1.64D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57822979678     IErMin=11 ErrMin= 1.64D-06
 ErrMax= 1.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-09 BMatP= 9.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.317D-04 0.613D-02-0.205D-01-0.389D-01-0.101D-01 0.156D+00
 Coeff-Com:  0.799D-01-0.199D+00-0.193D+00 0.399D+00 0.821D+00
 Coeff:     -0.317D-04 0.613D-02-0.205D-01-0.389D-01-0.101D-01 0.156D+00
 Coeff:      0.799D-01-0.199D+00-0.193D+00 0.399D+00 0.821D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.74D-06 MaxDP=3.35D-04 DE=-2.65D-08 OVMax= 6.26D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.25D-07    CP:  1.00D+00  1.12D+00  6.98D-01  1.98D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.93D+00  1.21D+00
                    CP:  1.52D+00
 E= -3055.57822980981     Delta-E=       -0.000000013025 Rises=F Damp=F
 DIIS: error= 1.50D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57822980981     IErMin=12 ErrMin= 1.50D-06
 ErrMax= 1.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-09 BMatP= 6.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.297D-04-0.252D-03 0.530D-02 0.676D-02-0.362D-01-0.101D+00
 Coeff-Com:  0.106D+00 0.114D+00-0.730D-01-0.690D+00 0.205D-01 0.165D+01
 Coeff:     -0.297D-04-0.252D-03 0.530D-02 0.676D-02-0.362D-01-0.101D+00
 Coeff:      0.106D+00 0.114D+00-0.730D-01-0.690D+00 0.205D-01 0.165D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.02D-06 MaxDP=3.78D-04 DE=-1.30D-08 OVMax= 1.03D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.97D-07    CP:  1.00D+00  1.12D+00  6.95D-01  1.99D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.01D+00  1.29D+00
                    CP:  2.73D+00  1.93D+00
 E= -3055.57822983053     Delta-E=       -0.000000020725 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57822983053     IErMin=13 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-09 BMatP= 5.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.192D-04-0.876D-02 0.329D-01 0.595D-01-0.116D-01-0.299D+00
 Coeff-Com: -0.322D-01 0.370D+00 0.232D+00-0.117D+01-0.122D+01 0.142D+01
 Coeff-Com:  0.164D+01
 Coeff:      0.192D-04-0.876D-02 0.329D-01 0.595D-01-0.116D-01-0.299D+00
 Coeff:     -0.322D-01 0.370D+00 0.232D+00-0.117D+01-0.122D+01 0.142D+01
 Coeff:      0.164D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.18D-06 MaxDP=9.14D-04 DE=-2.07D-08 OVMax= 2.21D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.93D-06    CP:  1.00D+00  1.12D+00  6.80D-01  2.02D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.19D+00  1.49D+00
                    CP:  3.00D+00  3.00D+00  2.14D+00
 E= -3055.57822985861     Delta-E=       -0.000000028079 Rises=F Damp=F
 DIIS: error= 6.61D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57822985861     IErMin=14 ErrMin= 6.61D-07
 ErrMax= 6.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 3.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.269D-04-0.480D-02 0.156D-01 0.296D-01 0.153D-01-0.111D+00
 Coeff-Com: -0.792D-01 0.143D+00 0.172D+00-0.271D+00-0.703D+00-0.202D+00
 Coeff-Com:  0.906D+00 0.109D+01
 Coeff:      0.269D-04-0.480D-02 0.156D-01 0.296D-01 0.153D-01-0.111D+00
 Coeff:     -0.792D-01 0.143D+00 0.172D+00-0.271D+00-0.703D+00-0.202D+00
 Coeff:      0.906D+00 0.109D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.35D-06 MaxDP=5.78D-04 DE=-2.81D-08 OVMax= 1.69D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.55D-07    CP:  1.00D+00  1.12D+00  6.73D-01  2.04D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.31D+00  1.62D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.83D+00
 E= -3055.57822986798     Delta-E=       -0.000000009367 Rises=F Damp=F
 DIIS: error= 1.99D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57822986798     IErMin=15 ErrMin= 1.99D-07
 ErrMax= 1.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-10 BMatP= 1.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.743D-05 0.855D-04-0.141D-02-0.207D-02 0.113D-01 0.285D-01
 Coeff-Com: -0.304D-01-0.327D-01 0.231D-01 0.176D+00-0.201D-01-0.461D+00
 Coeff-Com:  0.307D-01 0.507D+00 0.771D+00
 Coeff:      0.743D-05 0.855D-04-0.141D-02-0.207D-02 0.113D-01 0.285D-01
 Coeff:     -0.304D-01-0.327D-01 0.231D-01 0.176D+00-0.201D-01-0.461D+00
 Coeff:      0.307D-01 0.507D+00 0.771D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.11D-07 MaxDP=2.11D-04 DE=-9.37D-09 OVMax= 4.18D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.86D-07    CP:  1.00D+00  1.12D+00  6.70D-01  2.05D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.35D+00  1.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.04D+00  1.17D+00
 E= -3055.57822986852     Delta-E=       -0.000000000540 Rises=F Damp=F
 DIIS: error= 1.57D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57822986852     IErMin=16 ErrMin= 1.57D-07
 ErrMax= 1.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-11 BMatP= 3.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.194D-05 0.923D-03-0.345D-02-0.632D-02 0.192D-02 0.317D-01
 Coeff-Com:  0.184D-02-0.392D-01-0.217D-01 0.125D+00 0.124D+00-0.162D+00
 Coeff-Com: -0.165D+00 0.179D-01 0.357D+00 0.736D+00
 Coeff:     -0.194D-05 0.923D-03-0.345D-02-0.632D-02 0.192D-02 0.317D-01
 Coeff:      0.184D-02-0.392D-01-0.217D-01 0.125D+00 0.124D+00-0.162D+00
 Coeff:     -0.165D+00 0.179D-01 0.357D+00 0.736D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.65D-07 MaxDP=5.26D-05 DE=-5.40D-10 OVMax= 1.00D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.14D-08    CP:  1.00D+00  1.12D+00  6.70D-01  2.05D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.36D+00  1.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.09D+00  1.30D+00
                    CP:  1.16D+00
 E= -3055.57822986857     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 1.39D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57822986857     IErMin=17 ErrMin= 1.39D-07
 ErrMax= 1.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-11 BMatP= 8.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-05 0.250D-03-0.759D-03-0.146D-02-0.135D-02 0.418D-02
 Coeff-Com:  0.581D-02-0.585D-02-0.999D-02 0.685D-02 0.383D-01 0.347D-01
 Coeff-Com: -0.532D-01-0.810D-01-0.512D-01 0.191D+00 0.924D+00
 Coeff:     -0.176D-05 0.250D-03-0.759D-03-0.146D-02-0.135D-02 0.418D-02
 Coeff:      0.581D-02-0.585D-02-0.999D-02 0.685D-02 0.383D-01 0.347D-01
 Coeff:     -0.532D-01-0.810D-01-0.512D-01 0.191D+00 0.924D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.15D-07 MaxDP=2.39D-05 DE=-4.91D-11 OVMax= 3.91D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.68D-08    CP:  1.00D+00  1.12D+00  6.69D-01  2.05D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.36D+00  1.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.11D+00  1.30D+00
                    CP:  1.25D+00  1.30D+00
 E= -3055.57822986864     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 1.26D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57822986864     IErMin=18 ErrMin= 1.26D-07
 ErrMax= 1.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 3.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-05-0.673D-03 0.250D-02 0.458D-02-0.105D-02-0.229D-01
 Coeff-Com: -0.171D-02 0.279D-01 0.163D-01-0.886D-01-0.906D-01 0.107D+00
 Coeff-Com:  0.121D+00 0.120D-02-0.242D+00-0.536D+00-0.129D+00 0.183D+01
 Coeff:      0.150D-05-0.673D-03 0.250D-02 0.458D-02-0.105D-02-0.229D-01
 Coeff:     -0.171D-02 0.279D-01 0.163D-01-0.886D-01-0.906D-01 0.107D+00
 Coeff:      0.121D+00 0.120D-02-0.242D+00-0.536D+00-0.129D+00 0.183D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.51D-07 MaxDP=3.55D-05 DE=-7.46D-11 OVMax= 8.70D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.96D-08    CP:  1.00D+00  1.12D+00  6.69D-01  2.05D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.37D+00  1.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.12D+00  1.36D+00
                    CP:  1.38D+00  1.80D+00  2.46D+00
 E= -3055.57822986879     Delta-E=       -0.000000000148 Rises=F Damp=F
 DIIS: error= 1.03D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57822986879     IErMin=19 ErrMin= 1.03D-07
 ErrMax= 1.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 2.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.163D-05-0.246D-03 0.773D-03 0.143D-02 0.148D-02-0.448D-02
 Coeff-Com: -0.535D-02 0.567D-02 0.987D-02-0.848D-02-0.378D-01-0.392D-01
 Coeff-Com:  0.601D-01 0.837D-01 0.563D-01-0.228D+00-0.100D+01 0.658D-01
 Coeff-Com:  0.204D+01
 Coeff:      0.163D-05-0.246D-03 0.773D-03 0.143D-02 0.148D-02-0.448D-02
 Coeff:     -0.535D-02 0.567D-02 0.987D-02-0.848D-02-0.378D-01-0.392D-01
 Coeff:      0.601D-01 0.837D-01 0.563D-01-0.228D+00-0.100D+01 0.658D-01
 Coeff:      0.204D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.32D-07 MaxDP=4.75D-05 DE=-1.48D-10 OVMax= 1.48D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.53D-08    CP:  1.00D+00  1.12D+00  6.68D-01  2.05D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.37D+00  1.68D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.15D+00  1.44D+00
                    CP:  1.57D+00  2.61D+00  3.00D+00  2.71D+00
 E= -3055.57822986887     Delta-E=       -0.000000000084 Rises=F Damp=F
 DIIS: error= 6.21D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57822986887     IErMin=20 ErrMin= 6.21D-08
 ErrMax= 6.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-12 BMatP= 1.66D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.494D-06 0.380D-03-0.145D-02-0.266D-02 0.129D-02 0.139D-01
 Coeff-Com: -0.506D-03-0.172D-01-0.762D-02 0.567D-01 0.521D-01-0.913D-01
 Coeff-Com: -0.559D-01 0.172D-01 0.198D+00 0.272D+00-0.181D+00-0.129D+01
 Coeff-Com:  0.636D+00 0.140D+01
 Coeff:     -0.494D-06 0.380D-03-0.145D-02-0.266D-02 0.129D-02 0.139D-01
 Coeff:     -0.506D-03-0.172D-01-0.762D-02 0.567D-01 0.521D-01-0.913D-01
 Coeff:     -0.559D-01 0.172D-01 0.198D+00 0.272D+00-0.181D+00-0.129D+01
 Coeff:      0.636D+00 0.140D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.85D-07 MaxDP=3.71D-05 DE=-8.37D-11 OVMax= 1.28D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57822986896     Delta-E=       -0.000000000083 Rises=F Damp=F
 DIIS: error= 2.48D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57822986896     IErMin=20 ErrMin= 2.48D-08
 ErrMax= 2.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-12 BMatP= 7.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-03-0.513D-03-0.933D-03-0.129D-03 0.410D-02 0.125D-02
 Coeff-Com: -0.507D-02-0.411D-02 0.140D-01 0.238D-01-0.964D-02-0.258D-01
 Coeff-Com: -0.301D-01 0.302D-01 0.113D+00 0.355D+00-0.319D+00-0.610D+00
 Coeff-Com:  0.321D+00 0.114D+01
 Coeff:      0.141D-03-0.513D-03-0.933D-03-0.129D-03 0.410D-02 0.125D-02
 Coeff:     -0.507D-02-0.411D-02 0.140D-01 0.238D-01-0.964D-02-0.258D-01
 Coeff:     -0.301D-01 0.302D-01 0.113D+00 0.355D+00-0.319D+00-0.610D+00
 Coeff:      0.321D+00 0.114D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.99D-08 MaxDP=1.47D-05 DE=-8.28D-11 OVMax= 5.53D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.33D-08    CP:  1.00D+00
 E= -3055.57822986896     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 6.97D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57822986896     IErMin=20 ErrMin= 6.97D-09
 ErrMax= 6.97D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-13 BMatP= 1.95D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.243D-04 0.440D-04-0.365D-03-0.719D-03 0.820D-03 0.953D-03
 Coeff-Com: -0.543D-03-0.515D-02-0.116D-02 0.145D-01 0.478D-03-0.124D-01
 Coeff-Com: -0.310D-01-0.215D-01 0.132D+00 0.185D+00-0.281D+00-0.247D+00
 Coeff-Com:  0.250D+00 0.102D+01
 Coeff:      0.243D-04 0.440D-04-0.365D-03-0.719D-03 0.820D-03 0.953D-03
 Coeff:     -0.543D-03-0.515D-02-0.116D-02 0.145D-01 0.478D-03-0.124D-01
 Coeff:     -0.310D-01-0.215D-01 0.132D+00 0.185D+00-0.281D+00-0.247D+00
 Coeff:      0.250D+00 0.102D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.24D-08 MaxDP=4.49D-06 DE=-2.73D-12 OVMax= 1.58D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.72D-09    CP:  1.00D+00  1.26D+00
 E= -3055.57822986893     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 3.61D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57822986896     IErMin=20 ErrMin= 3.61D-09
 ErrMax= 3.61D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-13 BMatP= 3.96D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.704D-06-0.415D-04-0.820D-04 0.898D-04 0.169D-03-0.207D-04
 Coeff-Com: -0.117D-02-0.222D-02 0.262D-02 0.133D-02 0.354D-02-0.951D-02
 Coeff-Com: -0.171D-01-0.446D-01 0.916D-01 0.671D-01-0.128D+00-0.197D+00
 Coeff-Com:  0.292D+00 0.941D+00
 Coeff:      0.704D-06-0.415D-04-0.820D-04 0.898D-04 0.169D-03-0.207D-04
 Coeff:     -0.117D-02-0.222D-02 0.262D-02 0.133D-02 0.354D-02-0.951D-02
 Coeff:     -0.171D-01-0.446D-01 0.916D-01 0.671D-01-0.128D+00-0.197D+00
 Coeff:      0.292D+00 0.941D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.11D-09 MaxDP=1.68D-06 DE= 2.55D-11 OVMax= 4.44D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.54D-09    CP:  1.00D+00  1.33D+00  1.43D+00
 E= -3055.57822986899     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 1.87D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57822986899     IErMin=20 ErrMin= 1.87D-09
 ErrMax= 1.87D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-14 BMatP= 1.12D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.711D-04 0.927D-04-0.171D-03-0.127D-03 0.157D-03 0.925D-03
 Coeff-Com: -0.288D-03-0.322D-02 0.385D-03 0.413D-02 0.602D-02 0.204D-02
 Coeff-Com: -0.462D-01-0.299D-01 0.916D-01 0.411D-01-0.112D+00-0.228D+00
 Coeff-Com:  0.186D+00 0.109D+01
 Coeff:      0.711D-04 0.927D-04-0.171D-03-0.127D-03 0.157D-03 0.925D-03
 Coeff:     -0.288D-03-0.322D-02 0.385D-03 0.413D-02 0.602D-02 0.204D-02
 Coeff:     -0.462D-01-0.299D-01 0.916D-01 0.411D-01-0.112D+00-0.228D+00
 Coeff:      0.186D+00 0.109D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.92D-09 MaxDP=2.18D-06 DE=-5.55D-11 OVMax= 1.55D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.22D-09    CP:  1.00D+00  1.34D+00  1.54D+00  1.46D+00
 E= -3055.57822986885     Delta-E=        0.000000000137 Rises=F Damp=F
 DIIS: error= 1.20D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57822986899     IErMin=20 ErrMin= 1.20D-09
 ErrMax= 1.20D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-15 BMatP= 2.75D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.85D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.85D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-7.85D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.90D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.91D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.284D-03-0.159D-03-0.138D-03-0.736D-03 0.147D-02 0.304D-02
 Coeff-Com:  0.861D-02-0.169D-01-0.133D-01 0.256D-01 0.375D-01-0.607D-01
 Coeff-Com: -0.186D+00 0.503D-02 0.120D+01
 Coeff:      0.284D-03-0.159D-03-0.138D-03-0.736D-03 0.147D-02 0.304D-02
 Coeff:      0.861D-02-0.169D-01-0.133D-01 0.256D-01 0.375D-01-0.607D-01
 Coeff:     -0.186D+00 0.503D-02 0.120D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.07D-09 MaxDP=9.79D-07 DE= 1.37D-10 OVMax= 5.73D-08

 Error on total polarization charges =  0.01211
 SCF Done:  E(UBHandHLYP) =  -3055.57822987     A.U. after   25 cycles
            NFock= 25  Conv=0.31D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.044863254983D+03 PE=-1.233830457224D+04 EE= 3.668214501655D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
 Leave Link  502 at Wed Aug 31 21:38:32 2022, MaxMem=  1073741824 cpu:      9080.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.15779632D+03


 **** Warning!!: The largest beta MO coefficient is  0.15665997D+03

 Leave Link  801 at Wed Aug 31 21:38:34 2022, MaxMem=  1073741824 cpu:         4.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Wed Aug 31 21:38:39 2022, MaxMem=  1073741824 cpu:        60.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug 31 21:38:49 2022, MaxMem=  1073741824 cpu:         2.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     229
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug 31 21:52:14 2022, MaxMem=  1073741824 cpu:     12719.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.52D+02 2.49D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.02D+01 5.20D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.92D-01 1.02D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.67D-03 5.59D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 3.42D-05 4.45D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 2.76D-07 3.42D-05.
    104 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 2.20D-09 2.60D-06.
     35 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 1.97D-11 2.63D-07.
      3 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 1.73D-13 2.46D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 4.88D-15 2.86D-09.
      2 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 1.84D-15 2.57D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   921 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.44 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug 31 23:00:22 2022, MaxMem=  1073741824 cpu:     64674.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     229
 Leave Link  701 at Wed Aug 31 23:00:41 2022, MaxMem=  1073741824 cpu:       293.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug 31 23:00:42 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug 31 23:09:49 2022, MaxMem=  1073741824 cpu:      8692.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.16384891D+00 2.58701804D+00-1.18090299D+00
 Polarizability= 2.36553126D+02-6.76640641D+00 2.26452942D+02
                 3.12654074D+00 5.24004636D+00 1.86311422D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000020158   -0.000037964   -0.000002861
      2        6           0.000009082    0.000003972    0.000018014
      3        6          -0.000020967   -0.000014038   -0.000002959
      4        6          -0.000003571   -0.000009482   -0.000009359
      5        6           0.000003345    0.000021427    0.000001581
      6        7           0.000015773    0.000022398    0.000007348
      7        8           0.000004539    0.000002701    0.000002588
      8        8           0.000006204    0.000048595    0.000000085
      9        1          -0.000000014   -0.000007042   -0.000002267
     10        1           0.000022567    0.000005788   -0.000008527
     11        1           0.000012225    0.000000928    0.000000949
     12        1           0.000003405   -0.000006252    0.000014846
     13        1          -0.000010471   -0.000008720    0.000003468
     14        1          -0.000011134   -0.000016623   -0.000009160
     15        1          -0.000005265   -0.000005295    0.000001569
     16        1          -0.000034659   -0.000006379    0.000034140
     17        1           0.000022185    0.000000576    0.000001152
     18        6           0.000010543    0.000003762    0.000048939
     19        6          -0.000002476   -0.000001450    0.000001483
     20        8           0.000009698   -0.000010952   -0.000046116
     21        8          -0.000018925    0.000006397   -0.000001699
     22        1          -0.000002742   -0.000000989   -0.000010499
     23        7          -0.000020784    0.000032396   -0.000000675
     24        6           0.000010250   -0.000004093   -0.000003183
     25        1           0.000033427    0.000000246    0.000001811
     26        6           0.000026294   -0.000025372    0.000038896
     27        1           0.000000989    0.000011010    0.000018644
     28        1           0.000005292   -0.000000909    0.000007771
     29        6           0.000006583    0.000029023   -0.000020366
     30        1           0.000003839   -0.000005149    0.000010555
     31        1           0.000005106    0.000025761    0.000017798
     32        1          -0.000001781    0.000005411    0.000012129
     33        1          -0.000000740    0.000000530    0.000001502
     34        1          -0.000014623    0.000014746   -0.000022535
     35       29          -0.000014336   -0.000006736   -0.000006071
     36       17           0.000016342    0.000009834   -0.000006284
     37        8           0.000002508   -0.000019197   -0.000013878
     38        8          -0.000005947   -0.000033815   -0.000008321
     39        1          -0.000019614   -0.000008824   -0.000007147
     40        1          -0.000004462   -0.000008238   -0.000004467
     41        1          -0.000003466   -0.000035805   -0.000016280
     42        1          -0.000016258    0.000023938   -0.000008119
     43        1           0.000002197    0.000003885   -0.000034496
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000048939 RMS     0.000016109
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Aug 31 23:09:50 2022, MaxMem=  1073741824 cpu:         8.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000079133 RMS     0.000016496
 Search for a local minimum.
 Step number   5 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .16496D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.45D-08 DEPred=-7.34D-06 R= 1.98D-03
 Trust test= 1.98D-03 RLast= 9.83D-02 DXMaxT set to 2.12D-01
 ITU= -1  1  1 -1  0
     Eigenvalues ---    0.00060   0.00112   0.00174   0.00207   0.00282
     Eigenvalues ---    0.00326   0.00408   0.00430   0.00455   0.00509
     Eigenvalues ---    0.00689   0.00845   0.01160   0.01253   0.01325
     Eigenvalues ---    0.01469   0.01500   0.01667   0.01727   0.01902
     Eigenvalues ---    0.01943   0.02062   0.02113   0.02303   0.02488
     Eigenvalues ---    0.02564   0.02739   0.03116   0.03386   0.03611
     Eigenvalues ---    0.03711   0.03824   0.04035   0.04102   0.04223
     Eigenvalues ---    0.04289   0.04384   0.04397   0.04511   0.04524
     Eigenvalues ---    0.04578   0.04749   0.04832   0.04925   0.04967
     Eigenvalues ---    0.05103   0.05133   0.05260   0.05599   0.05689
     Eigenvalues ---    0.05752   0.06353   0.06451   0.06472   0.06714
     Eigenvalues ---    0.06737   0.06837   0.06937   0.07183   0.07369
     Eigenvalues ---    0.07565   0.07809   0.08563   0.08804   0.09433
     Eigenvalues ---    0.09581   0.09916   0.10118   0.10373   0.10440
     Eigenvalues ---    0.10486   0.14206   0.15112   0.15509   0.15801
     Eigenvalues ---    0.16634   0.18425   0.22300   0.22329   0.23804
     Eigenvalues ---    0.23905   0.24742   0.24982   0.25160   0.25839
     Eigenvalues ---    0.26186   0.26652   0.28512   0.28820   0.29780
     Eigenvalues ---    0.30636   0.31261   0.31573   0.32295   0.33888
     Eigenvalues ---    0.35568   0.35990   0.36070   0.36072   0.36236
     Eigenvalues ---    0.36386   0.36749   0.36907   0.36954   0.37026
     Eigenvalues ---    0.37045   0.37131   0.37553   0.37615   0.40585
     Eigenvalues ---    0.46875   0.47350   0.49524   0.50418   0.51297
     Eigenvalues ---    0.55240   0.55260   0.55580   0.57593   0.57789
     Eigenvalues ---    0.73203   0.79654   0.97295
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3    2    1
 RFO step:  Lambda=-3.08170382D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC= -1.13D-04 SmlDif=  1.00D-05
 RMS Error=  0.1047034845D-03 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.70285    0.15090    0.02119    0.07383    0.05122
 Iteration  1 RMS(Cart)=  0.00672056 RMS(Int)=  0.00002321
 Iteration  2 RMS(Cart)=  0.00002563 RMS(Int)=  0.00000720
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000720
 ITry= 1 IFail=0 DXMaxC= 4.59D-02 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85781  -0.00003  -0.00005  -0.00006  -0.00011   2.85770
    R2        2.46485   0.00000  -0.00020   0.00011  -0.00009   2.46477
    R3        2.28223  -0.00003   0.00009  -0.00007   0.00002   2.28225
    R4        2.92761   0.00000   0.00006  -0.00007  -0.00001   2.92760
    R5        2.83087   0.00000  -0.00006  -0.00002  -0.00008   2.83079
    R6        2.04769  -0.00004  -0.00004  -0.00002  -0.00006   2.04763
    R7        2.88618  -0.00002   0.00002   0.00000   0.00002   2.88619
    R8        2.04750   0.00001  -0.00001   0.00003   0.00002   2.04752
    R9        2.04734   0.00001  -0.00004   0.00006   0.00002   2.04736
   R10        2.86139  -0.00001   0.00002  -0.00002   0.00001   2.86140
   R11        2.04737   0.00000  -0.00001   0.00000   0.00000   2.04737
   R12        2.05220  -0.00002   0.00004  -0.00004   0.00000   2.05220
   R13        2.84558   0.00001  -0.00003   0.00002  -0.00002   2.84556
   R14        2.04328   0.00002  -0.00001   0.00002   0.00001   2.04329
   R15        2.04535  -0.00001   0.00001  -0.00002  -0.00001   2.04534
   R16        1.94273   0.00001  -0.00001   0.00003   0.00002   1.94274
   R17        1.91608   0.00003  -0.00006   0.00010   0.00004   1.91611
   R18        1.81538   0.00002   0.00002   0.00000   0.00003   1.81540
   R19        4.01152   0.00001  -0.00488   0.00201  -0.00288   4.00865
   R20        2.84147   0.00003   0.00009   0.00002   0.00012   2.84159
   R21        2.31058   0.00000   0.00008  -0.00001   0.00005   2.31063
   R22        2.45470   0.00002  -0.00005   0.00001  -0.00003   2.45467
   R23        2.80727   0.00001  -0.00005   0.00003   0.00000   2.80727
   R24        2.90977   0.00001  -0.00008   0.00006  -0.00002   2.90975
   R25        2.05179   0.00003   0.00007   0.00004   0.00011   2.05190
   R26        3.83344   0.00000  -0.00122   0.00021  -0.00102   3.83242
   R27        1.82136   0.00001   0.00002   0.00001   0.00003   1.82139
   R28        2.83278   0.00001   0.00007  -0.00011  -0.00004   2.83274
   R29        1.90801   0.00001  -0.00002   0.00004   0.00003   1.90804
   R30        3.82976  -0.00001  -0.00015  -0.00005  -0.00019   3.82957
   R31        2.86696  -0.00002  -0.00001  -0.00001  -0.00003   2.86693
   R32        2.05068   0.00001  -0.00003   0.00003   0.00000   2.05068
   R33        2.04267   0.00000   0.00001   0.00001   0.00002   2.04269
   R34        2.88081   0.00003   0.00003   0.00010   0.00012   2.88093
   R35        2.04837   0.00000   0.00000   0.00000   0.00000   2.04837
   R36        2.05451  -0.00001  -0.00009  -0.00002  -0.00011   2.05440
   R37        2.04978   0.00000   0.00002  -0.00002  -0.00001   2.04977
   R38        2.04664   0.00000   0.00000   0.00000   0.00000   2.04664
   R39        4.29289   0.00001   0.00059  -0.00004   0.00056   4.29345
   R40        4.08035  -0.00002   0.00251  -0.00053   0.00198   4.08233
   R41        1.80724   0.00001   0.00002   0.00000   0.00002   1.80726
   R42        1.84525  -0.00001  -0.00013   0.00003  -0.00010   1.84516
   R43        3.27151  -0.00001   0.00242  -0.00013   0.00229   3.27380
   R44        1.80660   0.00001   0.00002   0.00001   0.00003   1.80663
   R45        1.81397  -0.00002   0.00013   0.00004   0.00017   1.81414
    A1        2.05906  -0.00007   0.00014  -0.00024  -0.00010   2.05896
    A2        2.12776   0.00006  -0.00017   0.00027   0.00010   2.12787
    A3        2.09631   0.00001   0.00002  -0.00003   0.00000   2.09631
    A4        1.98586   0.00001  -0.00005   0.00000  -0.00005   1.98581
    A5        1.90568   0.00002   0.00002   0.00017   0.00019   1.90587
    A6        1.89266  -0.00002   0.00007  -0.00015  -0.00008   1.89258
    A7        1.83777  -0.00001  -0.00005   0.00010   0.00005   1.83782
    A8        1.94577   0.00000  -0.00012   0.00015   0.00003   1.94581
    A9        1.89349   0.00001   0.00014  -0.00027  -0.00014   1.89335
   A10        1.82462   0.00001   0.00003  -0.00001   0.00003   1.82465
   A11        1.89349  -0.00001  -0.00004   0.00002  -0.00002   1.89347
   A12        1.95793   0.00000  -0.00007   0.00013   0.00007   1.95800
   A13        1.93719   0.00000  -0.00003   0.00000  -0.00003   1.93716
   A14        1.96513  -0.00001   0.00003  -0.00005  -0.00002   1.96511
   A15        1.88474   0.00000   0.00007  -0.00009  -0.00002   1.88472
   A16        1.80488  -0.00001  -0.00004   0.00010   0.00005   1.80494
   A17        1.95457   0.00000   0.00002  -0.00003  -0.00002   1.95455
   A18        1.94223  -0.00001   0.00000   0.00000   0.00000   1.94224
   A19        1.94339   0.00000   0.00002   0.00000   0.00002   1.94342
   A20        1.92555   0.00001   0.00007   0.00003   0.00010   1.92565
   A21        1.89285   0.00000  -0.00006  -0.00008  -0.00014   1.89271
   A22        1.79493   0.00001  -0.00008   0.00008   0.00000   1.79492
   A23        2.01361   0.00000   0.00004  -0.00002   0.00002   2.01363
   A24        1.96073  -0.00001  -0.00001  -0.00003  -0.00003   1.96070
   A25        1.89184   0.00000   0.00000  -0.00001  -0.00001   1.89183
   A26        1.87544   0.00000   0.00004  -0.00002   0.00002   1.87546
   A27        1.91743   0.00000   0.00001   0.00000   0.00000   1.91744
   A28        1.88625  -0.00001   0.00000  -0.00003  -0.00003   1.88622
   A29        1.92865   0.00000  -0.00007   0.00016   0.00009   1.92875
   A30        1.94411   0.00000   0.00001  -0.00007  -0.00006   1.94405
   A31        1.90821   0.00000  -0.00009   0.00007  -0.00002   1.90819
   A32        1.94873   0.00000   0.00007  -0.00003   0.00004   1.94878
   A33        1.84800   0.00000   0.00007  -0.00010  -0.00002   1.84797
   A34        2.00381  -0.00002   0.00000  -0.00001  -0.00001   2.00380
   A35        2.14220   0.00000  -0.00008   0.00000  -0.00006   2.14214
   A36        2.00055   0.00001   0.00014   0.00000   0.00013   2.00069
   A37        2.14029  -0.00001  -0.00007   0.00000  -0.00008   2.14021
   A38        1.89712   0.00000  -0.00009   0.00001  -0.00007   1.89705
   A39        1.98294   0.00001   0.00011   0.00023   0.00032   1.98326
   A40        1.85407   0.00000  -0.00005  -0.00011  -0.00016   1.85392
   A41        1.85626  -0.00002  -0.00006  -0.00003  -0.00007   1.85619
   A42        1.93226   0.00001   0.00001   0.00001   0.00001   1.93226
   A43        1.94181   0.00000   0.00007  -0.00010  -0.00002   1.94179
   A44        1.99273  -0.00001   0.00004   0.00002   0.00007   1.99280
   A45        1.93919   0.00000   0.00001  -0.00002  -0.00001   1.93918
   A46        1.88355   0.00001   0.00016  -0.00001   0.00016   1.88371
   A47        1.90283   0.00002   0.00003   0.00017   0.00020   1.90303
   A48        1.95320  -0.00001  -0.00027   0.00011  -0.00014   1.95306
   A49        1.89834  -0.00001  -0.00006   0.00019   0.00013   1.89848
   A50        2.01461   0.00000  -0.00027   0.00015  -0.00014   2.01447
   A51        1.80757  -0.00001   0.00042  -0.00061  -0.00019   1.80738
   A52        1.81860   0.00001   0.00013  -0.00005   0.00011   1.81871
   A53        1.89874  -0.00001  -0.00002   0.00006   0.00004   1.89878
   A54        1.91526   0.00000   0.00004   0.00001   0.00004   1.91530
   A55        1.93414   0.00000   0.00014  -0.00006   0.00007   1.93421
   A56        1.98929  -0.00001  -0.00018   0.00010  -0.00009   1.98920
   A57        1.90470   0.00000  -0.00009  -0.00006  -0.00015   1.90455
   A58        1.79845  -0.00001   0.00015  -0.00008   0.00008   1.79853
   A59        1.94993   0.00000  -0.00002  -0.00005  -0.00007   1.94987
   A60        1.93472   0.00000  -0.00007   0.00003  -0.00004   1.93468
   A61        1.96331   0.00001  -0.00002  -0.00011  -0.00014   1.96317
   A62        1.93627   0.00001   0.00002   0.00029   0.00031   1.93658
   A63        1.88160  -0.00001  -0.00006  -0.00007  -0.00013   1.88148
   A64        1.80575   0.00001  -0.00002   0.00017   0.00017   1.80592
   A65        1.89465   0.00000  -0.00003   0.00003   0.00000   1.89465
   A66        1.95871  -0.00001   0.00000  -0.00003  -0.00005   1.95867
   A67        1.92847   0.00000   0.00002  -0.00007  -0.00007   1.92840
   A68        1.98896  -0.00001  -0.00001  -0.00002  -0.00003   1.98893
   A69        1.88529   0.00000   0.00004  -0.00007  -0.00002   1.88527
   A70        1.53111  -0.00004   0.00130  -0.00074   0.00055   1.53166
   A71        1.56793   0.00003   0.00014  -0.00005   0.00009   1.56802
   A72        1.57702   0.00006   0.00201  -0.00077   0.00124   1.57826
   A73        1.43668   0.00001   0.00024  -0.00001   0.00025   1.43693
   A74        1.66841  -0.00001   0.00025   0.00017   0.00040   1.66881
   A75        1.80145  -0.00005  -0.00884   0.00285  -0.00599   1.79546
   A76        2.80567   0.00001  -0.00152   0.00023  -0.00128   2.80438
   A77        1.74843   0.00000   0.00011   0.00026   0.00037   1.74880
   A78        1.72658  -0.00001   0.00166  -0.00062   0.00105   1.72764
   A79        2.04532   0.00000  -0.00013  -0.00032  -0.00045   2.04488
   A80        1.94397  -0.00004  -0.00045   0.00047   0.00004   1.94401
   A81        1.86049   0.00001  -0.00007  -0.00008  -0.00013   1.86036
   A82        2.09437   0.00002  -0.00049  -0.00007  -0.00055   2.09382
   A83        1.78003  -0.00003  -0.00295  -0.00163  -0.00458   1.77545
   A84        1.86667   0.00002  -0.00027   0.00001  -0.00027   1.86640
   A85        3.16297   0.00007  -0.00001   0.00017   0.00015   3.16312
   A86        2.96779  -0.00002   0.00154  -0.00075   0.00079   2.96859
   A87        3.01921   0.00002  -0.00228   0.00058  -0.00170   3.01752
   A88        3.08968   0.00002  -0.00140   0.00128  -0.00013   3.08955
   A89        2.93066   0.00000   0.00672  -0.00196   0.00476   2.93543
   A90        3.30650   0.00008   0.00213   0.00032   0.00246   3.30896
    D1        1.21331  -0.00003   0.00069   0.00043   0.00112   1.21442
    D2       -3.02267  -0.00002   0.00061   0.00068   0.00128  -3.02139
    D3       -0.96259  -0.00002   0.00082   0.00035   0.00117  -0.96142
    D4       -1.91699  -0.00002   0.00076   0.00039   0.00115  -1.91584
    D5        0.13023  -0.00001   0.00068   0.00063   0.00131   0.13154
    D6        2.19030  -0.00001   0.00089   0.00031   0.00120   2.19150
    D7        0.04029   0.00001   0.00015  -0.00018  -0.00003   0.04026
    D8       -3.11239   0.00000   0.00008  -0.00014  -0.00006  -3.11246
    D9       -2.74484   0.00000   0.00079  -0.00179  -0.00098  -2.74582
   D10        0.06290   0.00001  -0.00090  -0.00146  -0.00235   0.06055
   D11        1.78945   0.00000   0.00081  -0.00208  -0.00128   1.78817
   D12        0.42016  -0.00004   0.00158  -0.00252  -0.00094   0.41922
   D13       -3.05528  -0.00003  -0.00012  -0.00218  -0.00230  -3.05759
   D14       -1.32873  -0.00004   0.00159  -0.00280  -0.00123  -1.32997
   D15        1.81745   0.00002   0.00030   0.00040   0.00070   1.81815
   D16       -2.39770   0.00002   0.00026   0.00041   0.00067  -2.39703
   D17       -0.31714   0.00001   0.00028   0.00039   0.00067  -0.31647
   D18       -0.26873   0.00000   0.00033   0.00013   0.00046  -0.26827
   D19        1.79930   0.00000   0.00029   0.00013   0.00043   1.79973
   D20       -2.40332   0.00000   0.00032   0.00011   0.00043  -2.40289
   D21       -2.31860  -0.00001   0.00026   0.00031   0.00058  -2.31803
   D22       -0.25057  -0.00001   0.00022   0.00032   0.00054  -0.25003
   D23        1.82999  -0.00001   0.00024   0.00030   0.00054   1.83053
   D24       -2.30470  -0.00001  -0.00040  -0.00009  -0.00048  -2.30519
   D25       -0.21742  -0.00001  -0.00055   0.00008  -0.00047  -0.21789
   D26        1.83166  -0.00001  -0.00050   0.00001  -0.00048   1.83118
   D27       -0.16605   0.00001  -0.00047   0.00006  -0.00041  -0.16646
   D28        1.92123   0.00000  -0.00063   0.00023  -0.00040   1.92083
   D29       -2.31287   0.00001  -0.00057   0.00017  -0.00041  -2.31328
   D30        1.91893   0.00001  -0.00057   0.00016  -0.00041   1.91851
   D31       -2.27698   0.00000  -0.00072   0.00032  -0.00040  -2.27738
   D32       -0.22790   0.00000  -0.00067   0.00026  -0.00041  -0.22831
   D33        0.59888   0.00000  -0.00009  -0.00026  -0.00035   0.59853
   D34        2.69314   0.00000  -0.00008  -0.00022  -0.00030   2.69285
   D35       -1.46815  -0.00001  -0.00014  -0.00035  -0.00049  -1.46864
   D36       -1.43920   0.00000  -0.00005  -0.00027  -0.00032  -1.43952
   D37        0.65507   0.00000  -0.00003  -0.00024  -0.00027   0.65480
   D38        2.77696  -0.00001  -0.00010  -0.00036  -0.00046   2.77649
   D39        2.72876   0.00000  -0.00014  -0.00012  -0.00026   2.72850
   D40       -1.46016   0.00001  -0.00012  -0.00009  -0.00021  -1.46037
   D41        0.66172   0.00000  -0.00019  -0.00021  -0.00040   0.66132
   D42       -0.69599   0.00001  -0.00018   0.00027   0.00009  -0.69590
   D43       -2.75191   0.00000  -0.00014   0.00024   0.00009  -2.75181
   D44        1.31521   0.00001  -0.00018   0.00028   0.00010   1.31531
   D45       -2.79789   0.00000  -0.00019   0.00026   0.00007  -2.79782
   D46        1.42939   0.00000  -0.00015   0.00022   0.00007   1.42946
   D47       -0.78668   0.00000  -0.00019   0.00026   0.00008  -0.78661
   D48        1.38258   0.00000  -0.00017   0.00034   0.00017   1.38275
   D49       -0.67333   0.00000  -0.00014   0.00031   0.00017  -0.67316
   D50       -2.88940   0.00000  -0.00017   0.00035   0.00018  -2.88922
   D51        0.53872  -0.00001   0.00043  -0.00022   0.00020   0.53892
   D52       -1.56142   0.00000   0.00056  -0.00044   0.00012  -1.56130
   D53        2.68272   0.00000   0.00049  -0.00035   0.00013   2.68286
   D54        2.67871   0.00000   0.00042  -0.00020   0.00022   2.67892
   D55        0.57857   0.00000   0.00056  -0.00042   0.00013   0.57871
   D56       -1.46047   0.00000   0.00048  -0.00033   0.00015  -1.46032
   D57       -1.53317   0.00000   0.00045  -0.00022   0.00023  -1.53294
   D58        2.64988   0.00000   0.00059  -0.00044   0.00015   2.65003
   D59        0.61084   0.00000   0.00051  -0.00035   0.00016   0.61100
   D60       -0.05300  -0.00002  -0.00099  -0.00044  -0.00142  -0.05442
   D61       -2.11582   0.00000  -0.00092  -0.00055  -0.00148  -2.11730
   D62        2.02686   0.00000  -0.00105  -0.00049  -0.00154   2.02532
   D63        3.10633  -0.00001  -0.00106  -0.00011  -0.00117   3.10516
   D64        1.04350   0.00001  -0.00099  -0.00022  -0.00122   1.04228
   D65       -1.09700   0.00000  -0.00112  -0.00016  -0.00128  -1.09828
   D66        0.00296   0.00002   0.00052   0.00191   0.00242   0.00539
   D67        3.12542   0.00001   0.00060   0.00156   0.00215   3.12757
   D68        3.12303   0.00000  -0.00002  -0.00038  -0.00040   3.12263
   D69       -0.00086   0.00000  -0.00009  -0.00005  -0.00014  -0.00100
   D70       -2.16105   0.00000   0.00134  -0.00151  -0.00017  -2.16121
   D71        2.06301   0.00000   0.00130  -0.00182  -0.00052   2.06248
   D72        0.07401   0.00000   0.00091  -0.00124  -0.00033   0.07368
   D73       -0.01976   0.00001   0.00138  -0.00125   0.00013  -0.01962
   D74       -2.07889   0.00000   0.00134  -0.00156  -0.00022  -2.07911
   D75        2.21530   0.00000   0.00096  -0.00098  -0.00003   2.21527
   D76        2.09194   0.00000   0.00144  -0.00138   0.00006   2.09201
   D77        0.03281   0.00000   0.00140  -0.00170  -0.00029   0.03252
   D78       -1.95618   0.00000   0.00102  -0.00111  -0.00010  -1.95629
   D79        1.70014  -0.00001  -0.00088   0.00112   0.00026   1.70040
   D80       -2.53417   0.00000  -0.00088   0.00114   0.00027  -2.53389
   D81       -0.45168  -0.00001  -0.00085   0.00106   0.00022  -0.45147
   D82       -0.38609   0.00000  -0.00079   0.00100   0.00021  -0.38588
   D83        1.66278   0.00000  -0.00079   0.00102   0.00022   1.66300
   D84       -2.53792   0.00000  -0.00076   0.00094   0.00017  -2.53775
   D85       -2.49165  -0.00001  -0.00081   0.00107   0.00026  -2.49139
   D86       -0.44278   0.00000  -0.00081   0.00109   0.00027  -0.44250
   D87        1.63971   0.00000  -0.00078   0.00101   0.00022   1.63993
   D88        0.03354  -0.00001   0.00007  -0.00201  -0.00193   0.03161
   D89       -2.77182  -0.00002   0.00166  -0.00221  -0.00056  -2.77238
   D90        1.75639   0.00000   0.00114  -0.00203  -0.00089   1.75550
   D91        0.42150   0.00000  -0.00143   0.00102  -0.00041   0.42109
   D92       -1.64234   0.00000  -0.00165   0.00108  -0.00057  -1.64291
   D93        2.55812   0.00000  -0.00155   0.00111  -0.00043   2.55769
   D94        2.48352   0.00002  -0.00134   0.00132  -0.00002   2.48350
   D95        0.41967   0.00002  -0.00155   0.00138  -0.00017   0.41950
   D96       -1.66305   0.00002  -0.00145   0.00141  -0.00003  -1.66308
   D97       -1.77788   0.00001  -0.00101   0.00077  -0.00025  -1.77813
   D98        2.44146   0.00000  -0.00122   0.00083  -0.00040   2.44106
   D99        0.35875   0.00000  -0.00112   0.00086  -0.00027   0.35848
   D100       2.87012   0.00000   0.00613  -0.00026   0.00587   2.87599
   D101      -0.06055   0.00000  -0.00059   0.00170   0.00111  -0.05944
   D102       1.42206   0.00002   0.00143   0.00209   0.00352   1.42557
   D103      -1.84308   0.00005   0.00840  -0.00118   0.00722  -1.83586
   D104      -1.24977   0.00000   0.00591  -0.00006   0.00586  -1.24391
   D105       2.10276   0.00001  -0.00081   0.00190   0.00109   2.10385
   D106      -2.69783   0.00002   0.00121   0.00229   0.00351  -2.69432
   D107       0.32023   0.00005   0.00818  -0.00098   0.00721   0.32743
   D108       0.82304  -0.00001   0.00598  -0.00016   0.00582   0.82885
   D109      -2.10763  -0.00001  -0.00075   0.00180   0.00105  -2.10658
   D110      -0.62503   0.00001   0.00128   0.00219   0.00347  -0.62156
   D111       2.39303   0.00004   0.00825  -0.00108   0.00717   2.40019
   D112      -0.65647   0.00001   0.00093  -0.00033   0.00059  -0.65588
   D113      -2.76823   0.00000   0.00087  -0.00012   0.00074  -2.76749
   D114       1.41590   0.00001   0.00100  -0.00002   0.00098   1.41688
   D115       1.38294   0.00001   0.00104  -0.00031   0.00072   1.38366
   D116      -0.72882   0.00001   0.00098  -0.00011   0.00088  -0.72794
   D117      -2.82788   0.00001   0.00112  -0.00001   0.00111  -2.82676
   D118      -2.74367   0.00000   0.00089  -0.00036   0.00052  -2.74316
   D119       1.42775   0.00000   0.00083  -0.00016   0.00067   1.42842
   D120      -0.67130   0.00001   0.00096  -0.00006   0.00091  -0.67040
   D121       0.63841   0.00000  -0.00006  -0.00041  -0.00046   0.63795
   D122      -1.38663   0.00000  -0.00002  -0.00050  -0.00052  -1.38715
   D123       2.77016   0.00000  -0.00008  -0.00034  -0.00042   2.76974
   D124       2.74103   0.00000   0.00000  -0.00057  -0.00057   2.74046
   D125       0.71599   0.00000   0.00004  -0.00066  -0.00063   0.71536
   D126      -1.41041   0.00000  -0.00002  -0.00051  -0.00053  -1.41093
   D127      -1.43289   0.00000  -0.00007  -0.00053  -0.00060  -1.43349
   D128       2.82526   0.00000  -0.00003  -0.00063  -0.00066   2.82460
   D129       0.69886   0.00000  -0.00009  -0.00047  -0.00056   0.69830
   D130       2.91736  -0.00002  -0.00138  -0.00219  -0.00355   2.91380
   D131      -1.21746  -0.00005  -0.00191  -0.00215  -0.00406  -1.22152
   D132      -0.08749  -0.00001  -0.00194  -0.00179  -0.00372  -0.09122
   D133       2.06087  -0.00003  -0.00247  -0.00175  -0.00423   2.05664
   D134       1.38577   0.00000  -0.00305  -0.00130  -0.00433   1.38143
   D135      -2.74905  -0.00002  -0.00359  -0.00126  -0.00484  -2.75389
   D136      -1.79696   0.00001  -0.00089  -0.00236  -0.00326  -1.80022
   D137       0.35141  -0.00001  -0.00143  -0.00232  -0.00377   0.34764
   D138      -2.54934   0.00005   0.01199   0.00523   0.01721  -2.53213
   D139      -0.51239   0.00003   0.00829   0.00358   0.01187  -0.50052
   D140      -0.33533   0.00000   0.01096   0.00498   0.01595  -0.31938
   D141       1.70163  -0.00002   0.00726   0.00333   0.01060   1.71223
         Item               Value     Threshold  Converged?
 Maximum Force            0.000079     0.000450     YES
 RMS     Force            0.000016     0.000300     YES
 Maximum Displacement     0.045947     0.001800     NO 
 RMS     Displacement     0.006721     0.001200     NO 
 Predicted change in Energy=-1.138940D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug 31 23:09:56 2022, MaxMem=  1073741824 cpu:        79.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.820069    1.639696   -0.474432
      2          6           0        3.224227    1.242696   -0.871387
      3          6           0        4.249809    1.333225    0.286226
      4          6           0        4.482188   -0.116459    0.707037
      5          6           0        4.373326   -0.881936   -0.594867
      6          7           0        3.229259   -0.194905   -1.292401
      7          8           0        1.591702    2.895956   -0.208250
      8          8           0        0.927583    0.830469   -0.389637
      9          1           0        5.453827   -0.254867    1.165909
     10          1           0        3.721317   -0.450776    1.406075
     11          1           0        5.161194    1.777244   -0.096127
     12          1           0        3.893033    1.951190    1.101471
     13          1           0        2.346486   -0.650710   -1.028110
     14          1           0        4.132241   -1.931386   -0.496543
     15          1           0        5.251205   -0.763002   -1.216686
     16          1           0        3.525722    1.849324   -1.717085
     17          1           0        2.348224    3.476568   -0.324232
     18          6           0       -3.395803   -0.866127   -0.674674
     19          6           0       -3.325090    0.632860   -0.770403
     20          8           0       -2.417368   -1.560518   -0.438960
     21          8           0       -4.576085   -1.366840   -0.883263
     22          1           0       -4.559976   -2.328872   -0.826493
     23          7           0       -1.937761    1.064769   -0.461195
     24          6           0       -2.000954    2.043007    0.672875
     25          1           0       -1.549483    1.528906   -1.269462
     26          6           0       -3.299294    1.707222    1.382242
     27          1           0       -2.032625    3.048465    0.265874
     28          1           0       -1.121967    1.939729    1.293490
     29          6           0       -4.239161    1.359277    0.233437
     30          1           0       -3.659678    2.540235    1.974827
     31          1           0       -3.167977    0.857923    2.048065
     32          1           0       -4.617207    2.261871   -0.234501
     33          1           0       -5.087607    0.753717    0.527383
     34          1           0       -3.586362    0.884102   -1.793934
     35         29           0       -0.699367   -0.514466   -0.179803
     36         17           0        0.690470   -2.255438   -0.626265
     37          8           0       -0.489834   -0.458032    1.969546
     38          8           0        1.814272   -1.780462    2.425279
     39          1           0       -1.205557   -0.823871    2.487745
     40          1           0        0.324692   -0.911518    2.259864
     41          1           0        1.961332   -2.334833    3.190155
     42          1           0        1.787877   -2.360240    1.660584
     43          1           0        3.297125   -0.284828   -2.300087
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512230   0.000000
     3  C    2.564402   1.549220   0.000000
     4  C    3.401003   2.433350   1.527307   0.000000
     5  C    3.590578   2.431245   2.387158   1.514187   0.000000
     6  N    2.453701   1.497990   2.422554   2.360877   1.505807
     7  O    1.304298   2.416227   3.122845   4.274026   4.707374
     8  O    1.207713   2.382559   3.427352   3.838566   3.853258
     9  H    4.414100   3.371111   2.178426   1.083422   2.158942
    10  H    3.394278   2.881281   2.171642   1.085977   2.148205
    11  H    3.365286   2.153744   1.083499   2.166156   2.817928
    12  H    2.622532   2.200325   1.083418   2.185831   3.336892
    13  H    2.414463   2.092840   3.047313   2.803102   2.085484
    14  H    4.254321   3.322618   3.359201   2.205680   1.081265
    15  H    4.254009   2.872403   2.766895   2.170280   1.082347
    16  H    2.120704   1.083560   2.191784   3.264276   3.072066
    17  H    1.917187   2.461086   2.929608   4.304319   4.813610
    18  C    5.790041   6.950585   8.013480   8.033298   7.769555
    19  C    5.251093   6.578423   7.680239   7.981096   7.847995
    20  O    5.310226   6.314475   7.304169   7.141603   6.826295
    21  O    7.079349   8.225246   9.303464   9.281423   8.967177
    22  H    7.521865   8.564574   9.605280   9.434364   9.052688
    23  N    3.801579   5.181315   6.238327   6.631426   6.605857
    24  C    4.009887   5.507064   6.302802   6.833417   7.126984
    25  H    3.463846   4.798821   6.007515   6.557044   6.430156
    26  C    5.446070   6.917438   7.637413   8.020796   8.335574
    27  H    4.168446   5.673505   6.512406   7.256319   7.564730
    28  H    3.445453   4.905298   5.498946   5.998199   6.459561
    29  C    6.106880   7.545620   8.489174   8.857992   8.937788
    30  H    6.069388   7.561262   8.177299   8.657673   9.101853
    31  H    5.644002   7.037863   7.638948   7.827694   8.178230
    32  H    6.471723   7.932996   8.930706   9.452087   9.531163
    33  H    7.035950   8.442881   9.358490   9.610956   9.666647
    34  H    5.616183   6.882137   8.119997   8.506320   8.240952
    35  Cu   3.327879   4.354365   5.303347   5.271946   5.102894
    36  Cl   4.058462   4.326309   5.136150   4.553026   3.930766
    37  O    3.963476   4.975703   5.339137   5.141168   5.514185
    38  O    4.483953   4.689932   4.494712   3.583160   4.059235
    39  H    4.898782   5.931058   6.265841   6.001816   6.374151
    40  H    4.027557   4.780446   4.933625   4.508676   4.953968
    41  H    5.407960   5.557855   5.208127   4.176336   4.717523
    42  H    4.534183   4.631968   4.646682   3.633610   3.735905
    43  H    3.036198   2.092804   3.196047   3.236591   2.102979
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.662020   0.000000
     8  O    2.676581   2.177198   0.000000
     9  H    3.315960   5.170300   4.907603   0.000000
    10  H    2.754880   4.282747   3.559652   1.760014   0.000000
    11  H    3.008790   3.742374   4.348103   2.409947   3.048595
    12  H    3.282825   2.811418   3.503329   2.703131   2.427285
    13  H    1.028054   3.717621   2.148215   3.824392   2.802746
    14  H    2.112849   5.462662   4.231915   2.705744   2.445611
    15  H    2.101603   5.272274   4.681546   2.444589   3.052362
    16  H    2.108820   2.666918   3.090390   4.056706   3.883664
    17  H    3.897857   0.960670   3.004053   5.078277   4.505927
    18  C    6.687568   6.264665   4.653101   9.059654   7.426670
    19  C    6.627003   5.441733   4.274255   9.033645   7.454071
    20  O    5.871767   5.998835   4.111927   8.138553   6.505315
    21  O    7.903430   7.527859   5.946612  10.297316   8.656045
    22  H    8.089689   8.094702   6.347093  10.418609   8.780172
    23  N    5.382915   3.984261   2.875797   7.682739   6.148881
    24  C    6.018778   3.796193   3.342979   7.816461   6.284976
    25  H    5.080199   3.586368   2.719882   7.626219   6.233696
    26  C    7.307106   5.278692   4.666341   8.972943   7.344828
    27  H    6.374566   3.658388   3.756599   8.232195   6.830271
    28  H    5.493329   3.245550   2.874723   6.933512   5.402277
    29  C    7.779521   6.046109   5.230975   9.870612   8.247459
    30  H    8.100199   5.698189   5.436630   9.566761   7.984279
    31  H    7.293270   5.647927   4.766210   8.737963   7.041819
    32  H    8.289869   6.241259   5.728671  10.474772   8.920814
    33  H    8.566316   7.052909   6.085173  10.608807   8.934207
    34  H    6.918705   5.777049   4.727645   9.580342   8.088519
    35  Cu   4.095619   4.108623   2.121285   6.303977   4.696968
    36  Cl   3.336912   5.246314   3.104036   5.468431   4.071024
    37  O    4.953906   4.508306   3.038923   6.001184   4.248687
    38  O    4.282210   5.371582   3.940423   4.142440   2.538437
    39  H    5.861117   5.378676   3.945435   6.813106   5.057993
    40  H    4.644203   4.711025   3.227670   5.285447   3.532463
    41  H    5.126426   6.248755   4.889038   4.541075   3.135309
    42  H    3.935273   5.581991   3.888977   4.256347   2.729289
    43  H    1.013964   4.171526   3.241671   4.082327   3.734048
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.752921   0.000000
    13  H    3.832249   3.700919   0.000000
    14  H    3.869497   4.205385   2.260888   0.000000
    15  H    2.777877   3.819073   2.912999   1.770821   0.000000
    16  H    2.303795   2.844214   2.848764   4.018875   3.170479
    17  H    3.294319   2.597275   4.186869   5.697225   5.215144
    18  C    8.974649   8.013682   5.757188   7.605127   8.664593
    19  C    8.589603   7.572529   5.820717   7.890636   8.700600
    20  O    8.288111   7.384184   4.885607   6.560353   7.749058
    21  O   10.262526   9.309911   6.961021   8.735170   9.851468
    22  H   10.578033   9.668988   7.110281   8.707555   9.943012
    23  N    7.143952   6.101296   4.649627   6.769277   7.456054
    24  C    7.208215   5.910262   5.389777   7.401311   8.002371
    25  H    6.817006   5.951522   4.470744   6.697239   7.176697
    26  C    8.588966   7.201938   6.576053   8.485105   9.271864
    27  H    7.314238   6.084049   5.876641   7.961518   8.353410
    28  H    6.437045   5.018687   4.912267   6.767307   7.363631
    29  C    9.415412   8.199781   7.000164   9.024506   9.832292
    30  H    9.092788   7.625822   7.434633   9.317567  10.025017
    31  H    8.649728   7.207574   6.492159   8.218787   9.174346
    32  H    9.791381   8.620065   7.589860   9.705921  10.368226
    33  H   10.318639   9.078294   7.723841   9.657319  10.594020
    34  H    8.955445   8.090945   6.175826   8.317874   9.008261
    35  Cu   6.293260   5.367612   3.164713   5.045039   6.045346
    36  Cl   6.044083   5.562122   2.340731   3.459425   4.834901
    37  O    6.418534   5.076163   4.131317   5.442053   6.573021
    38  O    5.496967   4.472017   3.672259   3.732666   5.109955
    39  H    7.346953   5.968110   5.000823   6.214873   7.444212
    40  H    6.014307   4.719113   3.868648   4.809920   6.031499
    41  H    6.160191   5.144324   4.558330   4.297367   5.719630
    42  H    5.619971   4.830396   3.234750   3.214522   4.777499
    43  H    3.547440   4.114059   1.629573   2.580958   2.284916
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.444272   0.000000
    18  C    7.507850   7.209414   0.000000
    19  C    7.022081   6.361779   1.503705   0.000000
    20  O    6.970003   6.935147   1.222733   2.396815   0.000000
    21  O    8.756612   8.468599   1.298956   2.361467   2.212459
    22  H    9.144889   9.037623   1.875625   3.209354   2.308965
    23  N    5.660603   4.919877   2.428955   1.485543   2.668829
    24  C    6.024415   4.686648   3.496363   2.413484   3.794070
    25  H    5.104972   4.458583   3.082021   2.050545   3.314739
    26  C    7.497124   6.159309   3.295807   2.405992   3.843526
    27  H    6.022067   4.441096   4.250521   2.929076   4.678413
    28  H    5.538299   4.125666   4.113008   3.289576   4.114751
    29  C    8.021103   6.941725   2.547223   1.539773   3.506601
    30  H    8.107869   6.500559   4.323516   3.359511   4.917914
    31  H    7.743697   6.550844   3.230722   2.831802   3.549305
    32  H    8.287071   7.071122   3.386732   2.147192   4.414946
    33  H    8.968135   7.964342   2.632687   2.192105   3.663289
    34  H    7.177695   6.640799   2.086231   1.085818   3.029632
    35  Cu   5.079579   5.023646   2.763934   2.925677   2.028032
    36  Cl   5.106624   5.974551   4.316267   4.948512   3.190087
    37  O    5.919445   5.366290   3.950076   4.090971   3.275937
    38  O    5.767459   5.956616   6.131118   6.515332   5.114589
    39  H    6.871068   6.247427   3.847058   4.150905   3.252189
    40  H    5.803875   5.479738   4.738740   4.988841   3.901762
    41  H    6.635925   6.802425   6.767045   7.241511   5.739604
    42  H    5.670025   6.190461   5.878464   6.403966   4.767780
    43  H    2.224130   4.353449   6.911957   6.858266   6.143826
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.963840   0.000000
    23  N    3.612702   4.304214   0.000000
    24  C    4.547518   5.282994   1.499019   0.000000
    25  H    4.206520   4.913425   1.009692   2.059320   0.000000
    26  C    4.026483   4.770522   2.380079   1.517115   3.182006
    27  H    5.223469   6.041236   2.114871   1.085173   2.213537
    28  H    5.253816   5.876665   2.123675   1.080947   2.630640
    29  C    2.965173   3.850820   2.421919   2.381211   3.085749
    30  H    4.926836   5.689124   3.328093   2.166490   4.000140
    31  H    3.940180   4.511808   2.802250   2.158127   3.751763
    32  H    3.686479   4.629109   2.943446   2.777772   3.319535
    33  H    2.597757   3.407892   3.315958   3.348263   4.043253
    34  H    2.622139   3.493862   2.127609   3.153051   2.199937
    35  Cu   4.031170   4.314462   2.026520   2.993636   2.466865
    36  Cl   5.347172   5.254776   4.237761   5.235280   4.444361
    37  O    5.065757   5.280524   3.213085   3.196879   3.944864
    38  O    7.207926   7.176755   5.523117   5.678537   5.993152
    39  H    4.797808   4.949881   3.577615   3.485025   4.446397
    40  H    5.839878   5.949326   4.053217   4.081223   4.682343
    41  H    7.763218   7.659044   6.331870   6.418870   6.866038
    42  H    6.925172   6.817754   5.487532   5.892316   5.903270
    43  H    8.072519   8.251280   5.710250   6.505917   5.276497
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.156307   0.000000
    28  H    2.191504   1.764820   0.000000
    29  C    1.524522   2.779067   3.343282   0.000000
    30  H    1.083949   2.413735   2.695330   2.182407   0.000000
    31  H    1.087140   3.043633   2.434305   2.166025   1.754225
    32  H    2.158330   2.747576   3.828216   1.084694   2.423939
    33  H    2.199550   3.829775   4.209495   1.083037   2.706607
    34  H    3.293635   3.367697   4.088983   2.182240   4.117246
    35  Cu   3.759721   3.830233   2.893485   4.026390   4.768340
    36  Cl   5.971180   6.028478   4.956795   6.173047   6.977675
    37  O    3.595319   4.192640   2.570195   4.513772   4.363204
    38  O    6.276975   6.540656   4.872604   7.162834   6.988237
    39  H    3.465877   4.540456   3.011763   4.364721   4.195594
    40  H    4.556456   5.021395   3.340106   5.485588   5.279304
    41  H    6.876114   7.313208   5.601424   7.799663   7.539169
    42  H    6.519281   6.767241   5.204968   7.224731   7.334116
    43  H    7.812845   6.789789   6.114803   8.118954   8.640195
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.046546   0.000000
    33  H    2.451186   1.753930   0.000000
    34  H    3.864801   2.322223   2.767536   0.000000
    35  Cu   3.597344   4.802136   4.622235   3.591122   0.000000
    36  Cl   5.633176   6.980759   6.616049   5.432445   2.271994
    37  O    2.985022   5.412107   4.968671   5.055057   2.160275
    38  O    5.650325   8.048528   7.593419   7.353129   3.835046
    39  H    2.621611   5.345258   4.626242   5.188273   2.732722
    40  H    3.921035   6.380801   5.921780   5.912180   2.675504
    41  H    6.148811   8.725545   8.143527   8.122783   4.663655
    42  H    5.921757   8.122830   7.632376   7.165326   3.602817
    43  H    7.874633   8.566736   8.909371   7.000356   4.529932
                   36         37         38         39         40
    36  Cl   0.000000
    37  O    3.370759   0.000000
    38  O    3.286404   2.695444   0.000000
    39  H    3.916804   0.956362   3.168333   0.000000
    40  H    3.204630   0.976415   1.732419   1.549605   0.000000
    41  H    4.023240   3.319711   0.956029   3.578487   2.360055
    42  H    2.538693   2.983592   0.959999   3.464863   2.144491
    43  H    3.671462   5.709713   5.173476   6.594546   5.479164
                   41         42         43
    41  H    0.000000
    42  H    1.539585   0.000000
    43  H    6.010793   4.719330   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.64D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.826080    1.631753   -0.495122
      2          6           0        3.227878    1.226925   -0.892511
      3          6           0        4.257827    1.328306    0.260315
      4          6           0        4.488367   -0.117001    0.696898
      5          6           0        4.373049   -0.897096   -0.595741
      6          7           0        3.228070   -0.215416   -1.297019
      7          8           0        1.601578    2.891516   -0.242557
      8          8           0        0.932036    0.825655   -0.397860
      9          1           0        5.461329   -0.252426    1.153853
     10          1           0        3.729246   -0.441491    1.402439
     11          1           0        5.168854    1.765765   -0.130361
     12          1           0        3.905418    1.956415    1.069686
     13          1           0        2.345203   -0.666082   -1.024363
     14          1           0        4.129893   -1.944779   -0.484522
     15          1           0        5.248957   -0.787365   -1.222016
     16          1           0        3.527729    1.823106   -1.746185
     17          1           0        2.359018    3.468979   -0.367894
     18          6           0       -3.396260   -0.863918   -0.647963
     19          6           0       -3.322426    0.633704   -0.761136
     20          8           0       -2.418591   -1.557861   -0.407795
     21          8           0       -4.578440   -1.364210   -0.846574
     22          1           0       -4.564352   -2.325563   -0.778829
     23          7           0       -1.932997    1.065862   -0.461862
     24          6           0       -1.989845    2.057184    0.661129
     25          1           0       -1.546559    1.519787   -1.276783
     26          6           0       -3.286396    1.732610    1.378935
     27          1           0       -2.020656    3.057982    0.242735
     28          1           0       -1.108871    1.958959    1.279743
     29          6           0       -4.231195    1.373730    0.237564
     30          1           0       -3.642717    2.573208    1.963208
     31          1           0       -3.154647    0.890694    2.053985
     32          1           0       -4.608835    2.271787   -0.239345
     33          1           0       -5.079976    0.773579    0.541469
     34          1           0       -3.586799    0.873808   -1.786542
     35         29           0       -0.697254   -0.512953   -0.166797
     36         17           0        0.686937   -2.262196   -0.598219
     37          8           0       -0.479855   -0.432375    1.981000
     38          8           0        1.822813   -1.754912    2.443640
     39          1           0       -1.194552   -0.790564    2.505916
     40          1           0        0.334661   -0.884418    2.273589
     41          1           0        1.971343   -2.300823    3.214296
     42          1           0        1.792324   -2.343356    1.685746
     43          1           0        3.292099   -0.317045   -2.303843
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4624169      0.1727090      0.1510547
 Leave Link  202 at Wed Aug 31 23:09:58 2022, MaxMem=  1073741824 cpu:         1.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2569.8872019698 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3035
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     221
 GePol: Fraction of low-weight points (<1% of avg)   =       7.28%
 GePol: Cavity surface area                          =    388.150 Ang**2
 GePol: Cavity volume                                =    428.430 Ang**3
 Leave Link  301 at Wed Aug 31 23:09:58 2022, MaxMem=  1073741824 cpu:         4.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.15D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.55D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   546   546   546   548   548 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Wed Aug 31 23:10:02 2022, MaxMem=  1073741824 cpu:        46.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug 31 23:10:03 2022, MaxMem=  1073741824 cpu:         3.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-32495.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000963    0.000188    0.000146 Ang=  -0.11 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.16775621222    
 Leave Link  401 at Wed Aug 31 23:10:12 2022, MaxMem=  1073741824 cpu:       116.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    27633675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   3021.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.32D-15 for   3017   1843.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   3021.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.38D-12 for   2736   2579.
 E= -3055.57808084884    
 DIIS: error= 7.31D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.57808084884     IErMin= 1 ErrMin= 7.31D-04
 ErrMax= 7.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-04 BMatP= 9.92D-04
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.31D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.489 Goal=   None    Shift=    0.000
 Gap=     0.488 Goal=   None    Shift=    0.000
 RMSDP=2.68D-04 MaxDP=4.11D-02              OVMax= 1.94D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.56D-04    CP:  1.00D+00
 E= -3055.57822721763     Delta-E=       -0.000146368791 Rises=F Damp=F
 DIIS: error= 5.93D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.57822721763     IErMin= 2 ErrMin= 5.93D-05
 ErrMax= 5.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 9.92D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.474D-01 0.105D+01
 Coeff:     -0.474D-01 0.105D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.87D-05 MaxDP=5.38D-03 DE=-1.46D-04 OVMax= 4.62D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.84D-05    CP:  1.00D+00  1.10D+00
 E= -3055.57823222886     Delta-E=       -0.000005011227 Rises=F Damp=F
 DIIS: error= 1.28D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57823222886     IErMin= 3 ErrMin= 1.28D-05
 ErrMax= 1.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-06 BMatP= 1.09D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-01 0.236D+00 0.782D+00
 Coeff:     -0.177D-01 0.236D+00 0.782D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.99D-05 MaxDP=1.05D-02 DE=-5.01D-06 OVMax= 1.77D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.99D-05    CP:  1.00D+00  1.09D+00  1.13D+00
 E= -3055.57823262121     Delta-E=       -0.000000392349 Rises=F Damp=F
 DIIS: error= 9.58D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57823262121     IErMin= 4 ErrMin= 9.58D-06
 ErrMax= 9.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 2.29D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.449D-03-0.977D-01 0.429D+00 0.668D+00
 Coeff:      0.449D-03-0.977D-01 0.429D+00 0.668D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.58D-05 MaxDP=4.42D-03 DE=-3.92D-07 OVMax= 1.29D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.67D-06    CP:  1.00D+00  1.10D+00  1.19D+00  6.85D-01
 E= -3055.57823290540     Delta-E=       -0.000000284193 Rises=F Damp=F
 DIIS: error= 4.27D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57823290540     IErMin= 5 ErrMin= 4.27D-06
 ErrMax= 4.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-08 BMatP= 1.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.810D-03-0.492D-01 0.147D+00 0.272D+00 0.630D+00
 Coeff:      0.810D-03-0.492D-01 0.147D+00 0.272D+00 0.630D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.19D-06 MaxDP=1.43D-03 DE=-2.84D-07 OVMax= 6.07D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.81D-06    CP:  1.00D+00  1.09D+00  1.23D+00  8.20D-01  8.69D-01
 E= -3055.57823294660     Delta-E=       -0.000000041198 Rises=F Damp=F
 DIIS: error= 3.72D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57823294660     IErMin= 6 ErrMin= 3.72D-06
 ErrMax= 3.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-08 BMatP= 6.37D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.552D-04 0.147D-01-0.796D-01-0.117D+00 0.125D+00 0.106D+01
 Coeff:      0.552D-04 0.147D-01-0.796D-01-0.117D+00 0.125D+00 0.106D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.01D-06 MaxDP=6.64D-04 DE=-4.12D-08 OVMax= 1.07D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.11D-06    CP:  1.00D+00  1.09D+00  1.25D+00  9.04D-01  1.10D+00
                    CP:  1.80D+00
 E= -3055.57823300170     Delta-E=       -0.000000055099 Rises=F Damp=F
 DIIS: error= 3.43D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57823300170     IErMin= 7 ErrMin= 3.43D-06
 ErrMax= 3.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 2.88D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.404D-03 0.256D-01-0.760D-01-0.142D+00-0.300D+00 0.381D-01
 Coeff-Com:  0.146D+01
 Coeff:     -0.404D-03 0.256D-01-0.760D-01-0.142D+00-0.300D+00 0.381D-01
 Coeff:      0.146D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.11D-06 MaxDP=1.22D-03 DE=-5.51D-08 OVMax= 1.67D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.23D-07    CP:  1.00D+00  1.09D+00  1.26D+00  1.05D+00  1.38D+00
                    CP:  3.00D+00  1.87D+00
 E= -3055.57823307355     Delta-E=       -0.000000071851 Rises=F Damp=F
 DIIS: error= 2.86D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57823307355     IErMin= 8 ErrMin= 2.86D-06
 ErrMax= 2.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 2.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.215D-03-0.965D-02 0.758D-01 0.982D-01-0.249D+00-0.138D+01
 Coeff-Com:  0.530D+00 0.193D+01
 Coeff:     -0.215D-03-0.965D-02 0.758D-01 0.982D-01-0.249D+00-0.138D+01
 Coeff:      0.530D+00 0.193D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.22D-06 MaxDP=1.75D-03 DE=-7.19D-08 OVMax= 3.40D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.05D-06    CP:  1.00D+00  1.09D+00  1.29D+00  1.29D+00  1.92D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -3055.57823317710     Delta-E=       -0.000000103548 Rises=F Damp=F
 DIIS: error= 1.67D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57823317710     IErMin= 9 ErrMin= 1.67D-06
 ErrMax= 1.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-09 BMatP= 1.50D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-03-0.243D-01 0.977D-01 0.158D+00 0.858D-01-0.813D+00
 Coeff-Com: -0.757D+00 0.108D+01 0.117D+01
 Coeff:      0.174D-03-0.243D-01 0.977D-01 0.158D+00 0.858D-01-0.813D+00
 Coeff:     -0.757D+00 0.108D+01 0.117D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.70D-06 MaxDP=1.92D-03 DE=-1.04D-07 OVMax= 2.96D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.15D-06    CP:  1.00D+00  1.08D+00  1.33D+00  1.55D+00  2.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.22D+00
 E= -3055.57823322216     Delta-E=       -0.000000045066 Rises=F Damp=F
 DIIS: error= 1.03D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57823322216     IErMin=10 ErrMin= 1.03D-06
 ErrMax= 1.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 6.75D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-03-0.126D-01 0.376D-01 0.687D-01 0.136D+00-0.747D-01
 Coeff-Com: -0.646D+00 0.550D-01 0.727D+00 0.708D+00
 Coeff:      0.186D-03-0.126D-01 0.376D-01 0.687D-01 0.136D+00-0.747D-01
 Coeff:     -0.646D+00 0.550D-01 0.727D+00 0.708D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.77D-06 MaxDP=6.21D-04 DE=-4.51D-08 OVMax= 1.12D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.83D-07    CP:  1.00D+00  1.08D+00  1.34D+00  1.63D+00  2.46D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.63D+00  1.25D+00
 E= -3055.57823322919     Delta-E=       -0.000000007024 Rises=F Damp=F
 DIIS: error= 4.80D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57823322919     IErMin=11 ErrMin= 4.80D-07
 ErrMax= 4.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-10 BMatP= 2.84D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.344D-05 0.327D-02-0.169D-01-0.253D-01 0.161D-01 0.203D+00
 Coeff-Com:  0.344D-01-0.292D+00-0.110D+00 0.179D+00 0.101D+01
 Coeff:      0.344D-05 0.327D-02-0.169D-01-0.253D-01 0.161D-01 0.203D+00
 Coeff:      0.344D-01-0.292D+00-0.110D+00 0.179D+00 0.101D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.10D-06 MaxDP=2.37D-04 DE=-7.02D-09 OVMax= 3.76D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.96D-07    CP:  1.00D+00  1.08D+00  1.34D+00  1.66D+00  2.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.77D+00  1.40D+00
                    CP:  1.06D+00
 E= -3055.57823323070     Delta-E=       -0.000000001510 Rises=F Damp=F
 DIIS: error= 3.68D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57823323070     IErMin=12 ErrMin= 3.68D-07
 ErrMax= 3.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-10 BMatP= 5.92D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.339D-04 0.277D-02-0.906D-02-0.161D-01-0.204D-01 0.383D-01
 Coeff-Com:  0.125D+00-0.568D-01-0.139D+00-0.111D+00 0.154D+00 0.103D+01
 Coeff:     -0.339D-04 0.277D-02-0.906D-02-0.161D-01-0.204D-01 0.383D-01
 Coeff:      0.125D+00-0.568D-01-0.139D+00-0.111D+00 0.154D+00 0.103D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.56D-07 MaxDP=7.56D-05 DE=-1.51D-09 OVMax= 1.63D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.71D-08    CP:  1.00D+00  1.08D+00  1.34D+00  1.67D+00  2.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.82D+00  1.45D+00
                    CP:  1.18D+00  1.59D+00
 E= -3055.57823323157     Delta-E=       -0.000000000874 Rises=F Damp=F
 DIIS: error= 3.16D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57823323157     IErMin=13 ErrMin= 3.16D-07
 ErrMax= 3.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-10 BMatP= 3.57D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-05-0.446D-02 0.221D-01 0.332D-01-0.112D-01-0.254D+00
 Coeff-Com: -0.669D-01 0.349D+00 0.184D+00-0.198D+00-0.126D+01-0.293D+00
 Coeff-Com:  0.250D+01
 Coeff:      0.151D-05-0.446D-02 0.221D-01 0.332D-01-0.112D-01-0.254D+00
 Coeff:     -0.669D-01 0.349D+00 0.184D+00-0.198D+00-0.126D+01-0.293D+00
 Coeff:      0.250D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=1.90D-04 DE=-8.74D-10 OVMax= 4.69D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.65D-07    CP:  1.00D+00  1.08D+00  1.34D+00  1.70D+00  2.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.95D+00  1.60D+00
                    CP:  1.38D+00  3.00D+00  3.00D+00
 E= -3055.57823323341     Delta-E=       -0.000000001838 Rises=F Damp=F
 DIIS: error= 2.12D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57823323341     IErMin=14 ErrMin= 2.12D-07
 ErrMax= 2.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 2.75D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.332D-04-0.463D-02 0.182D-01 0.293D-01 0.173D-01-0.145D+00
 Coeff-Com: -0.151D+00 0.192D+00 0.237D+00 0.108D-01-0.701D+00-0.123D+01
 Coeff-Com:  0.115D+01 0.158D+01
 Coeff:      0.332D-04-0.463D-02 0.182D-01 0.293D-01 0.173D-01-0.145D+00
 Coeff:     -0.151D+00 0.192D+00 0.237D+00 0.108D-01-0.701D+00-0.123D+01
 Coeff:      0.115D+01 0.158D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.16D-06 MaxDP=2.04D-04 DE=-1.84D-09 OVMax= 6.14D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.09D-07    CP:  1.00D+00  1.08D+00  1.34D+00  1.72D+00  2.74D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.71D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3055.57823323477     Delta-E=       -0.000000001366 Rises=F Damp=F
 DIIS: error= 6.94D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57823323477     IErMin=15 ErrMin= 6.94D-08
 ErrMax= 6.94D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-11 BMatP= 1.37D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.976D-05 0.470D-05-0.149D-02-0.174D-02 0.105D-01 0.397D-01
 Coeff-Com: -0.266D-01-0.621D-01 0.239D-01 0.629D-01 0.199D+00-0.333D+00
 Coeff-Com: -0.434D+00 0.531D+00 0.992D+00
 Coeff:      0.976D-05 0.470D-05-0.149D-02-0.174D-02 0.105D-01 0.397D-01
 Coeff:     -0.266D-01-0.621D-01 0.239D-01 0.629D-01 0.199D+00-0.333D+00
 Coeff:     -0.434D+00 0.531D+00 0.992D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.94D-07 MaxDP=8.05D-05 DE=-1.37D-09 OVMax= 2.23D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.23D-07    CP:  1.00D+00  1.08D+00  1.34D+00  1.73D+00  2.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.84D+00
                    CP:  1.83D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
 E= -3055.57823323470     Delta-E=        0.000000000072 Rises=F Damp=F
 DIIS: error= 4.14D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -3055.57823323477     IErMin=16 ErrMin= 4.14D-08
 ErrMax= 4.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-12 BMatP= 2.89D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.241D-05 0.939D-03-0.430D-02-0.668D-02 0.134D-02 0.465D-01
 Coeff-Com:  0.177D-01-0.659D-01-0.356D-01 0.269D-01 0.227D+00 0.984D-01
 Coeff-Com: -0.418D+00-0.838D-01 0.426D+00 0.769D+00
 Coeff:     -0.241D-05 0.939D-03-0.430D-02-0.668D-02 0.134D-02 0.465D-01
 Coeff:      0.177D-01-0.659D-01-0.356D-01 0.269D-01 0.227D+00 0.984D-01
 Coeff:     -0.418D+00-0.838D-01 0.426D+00 0.769D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.25D-07 MaxDP=3.18D-05 DE= 7.19D-11 OVMax= 4.79D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.72D-08    CP:  1.00D+00  1.08D+00  1.34D+00  1.73D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.85D+00
                    CP:  1.85D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.33D+00
 E= -3055.57823323475     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 3.43D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -3055.57823323477     IErMin=17 ErrMin= 3.43D-08
 ErrMax= 3.43D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-12 BMatP= 7.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.254D-05 0.369D-03-0.144D-02-0.235D-02-0.122D-02 0.115D-01
 Coeff-Com:  0.118D-01-0.158D-01-0.182D-01 0.453D-04 0.581D-01 0.947D-01
 Coeff-Com: -0.955D-01-0.120D+00 0.350D-02 0.305D+00 0.770D+00
 Coeff:     -0.254D-05 0.369D-03-0.144D-02-0.235D-02-0.122D-02 0.115D-01
 Coeff:      0.118D-01-0.158D-01-0.182D-01 0.453D-04 0.581D-01 0.947D-01
 Coeff:     -0.955D-01-0.120D+00 0.350D-02 0.305D+00 0.770D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.90D-08 MaxDP=7.42D-06 DE=-4.64D-11 OVMax= 9.68D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.78D-09    CP:  1.00D+00  1.08D+00  1.34D+00  1.73D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.85D+00
                    CP:  1.86D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.44D+00  1.31D+00
 E= -3055.57823323482     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 3.02D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57823323482     IErMin=18 ErrMin= 3.02D-08
 ErrMax= 3.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 2.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.861D-06-0.422D-03 0.196D-02 0.300D-02-0.751D-03-0.220D-01
 Coeff-Com: -0.696D-02 0.305D-01 0.163D-01-0.145D-01-0.105D+00-0.395D-01
 Coeff-Com:  0.196D+00 0.305D-01-0.206D+00-0.344D+00 0.654D-01 0.140D+01
 Coeff:      0.861D-06-0.422D-03 0.196D-02 0.300D-02-0.751D-03-0.220D-01
 Coeff:     -0.696D-02 0.305D-01 0.163D-01-0.145D-01-0.105D+00-0.395D-01
 Coeff:      0.196D+00 0.305D-01-0.206D+00-0.344D+00 0.654D-01 0.140D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.72D-08 MaxDP=4.73D-06 DE=-7.55D-11 OVMax= 1.55D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.08D-09    CP:  1.00D+00  1.08D+00  1.34D+00  1.73D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.86D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.53D+00  1.70D+00  2.02D+00
 E= -3055.57823323486     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 2.53D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57823323486     IErMin=19 ErrMin= 2.53D-08
 ErrMax= 2.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 1.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-05-0.186D-03 0.702D-03 0.115D-02 0.866D-03-0.494D-02
 Coeff-Com: -0.616D-02 0.625D-02 0.937D-02 0.145D-02-0.243D-01-0.522D-01
 Coeff-Com:  0.368D-01 0.702D-01 0.185D-01-0.153D+00-0.469D+00-0.142D+00
 Coeff-Com:  0.171D+01
 Coeff:      0.149D-05-0.186D-03 0.702D-03 0.115D-02 0.866D-03-0.494D-02
 Coeff:     -0.616D-02 0.625D-02 0.937D-02 0.145D-02-0.243D-01-0.522D-01
 Coeff:      0.368D-01 0.702D-01 0.185D-01-0.153D+00-0.469D+00-0.142D+00
 Coeff:      0.171D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.89D-08 MaxDP=5.03D-06 DE=-3.82D-11 OVMax= 2.10D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.52D-09    CP:  1.00D+00  1.08D+00  1.34D+00  1.73D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.87D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
                    CP:  1.58D+00  2.00D+00  2.94D+00  2.11D+00
 E= -3055.57823323471     Delta-E=        0.000000000150 Rises=F Damp=F
 DIIS: error= 1.96D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57823323486     IErMin=20 ErrMin= 1.96D-08
 ErrMax= 1.96D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-13 BMatP= 1.09D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.566D-06 0.430D-03-0.203D-02-0.309D-02 0.119D-02 0.236D-01
 Coeff-Com:  0.619D-02-0.332D-01-0.158D-01 0.176D-01 0.113D+00 0.314D-01
 Coeff-Com: -0.215D+00-0.139D-01 0.241D+00 0.351D+00-0.207D+00-0.165D+01
 Coeff-Com:  0.491D+00 0.186D+01
 Coeff:     -0.566D-06 0.430D-03-0.203D-02-0.309D-02 0.119D-02 0.236D-01
 Coeff:      0.619D-02-0.332D-01-0.158D-01 0.176D-01 0.113D+00 0.314D-01
 Coeff:     -0.215D+00-0.139D-01 0.241D+00 0.351D+00-0.207D+00-0.165D+01
 Coeff:      0.491D+00 0.186D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.52D-08 MaxDP=9.37D-06 DE= 1.50D-10 OVMax= 3.39D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57823323485     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 1.03D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57823323486     IErMin=20 ErrMin= 1.03D-08
 ErrMax= 1.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-13 BMatP= 6.95D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.197D-03-0.870D-03-0.136D-02-0.797D-04 0.843D-02 0.451D-02
 Coeff-Com: -0.115D-01-0.862D-02 0.387D-02 0.408D-01 0.356D-01-0.745D-01
 Coeff-Com: -0.391D-01 0.511D-01 0.167D+00 0.190D+00-0.307D+00-0.825D+00
 Coeff-Com:  0.440D+00 0.133D+01
 Coeff:      0.197D-03-0.870D-03-0.136D-02-0.797D-04 0.843D-02 0.451D-02
 Coeff:     -0.115D-01-0.862D-02 0.387D-02 0.408D-01 0.356D-01-0.745D-01
 Coeff:     -0.391D-01 0.511D-01 0.167D+00 0.190D+00-0.307D+00-0.825D+00
 Coeff:      0.440D+00 0.133D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.57D-08 MaxDP=3.84D-06 DE=-1.36D-10 OVMax= 2.30D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.57D-08    CP:  1.00D+00
 E= -3055.57823323475     Delta-E=        0.000000000099 Rises=F Damp=F
 DIIS: error= 3.43D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57823323486     IErMin=20 ErrMin= 3.43D-09
 ErrMax= 3.43D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-14 BMatP= 2.39D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.521D-04 0.506D-04-0.480D-03-0.186D-02 0.105D-02 0.294D-02
 Coeff-Com: -0.389D-03-0.317D-02-0.104D-01 0.831D-02 0.225D-01-0.130D-01
 Coeff-Com: -0.422D-01-0.310D-01 0.115D+00 0.337D+00-0.350D+00-0.419D+00
 Coeff-Com:  0.319D+00 0.106D+01
 Coeff:      0.521D-04 0.506D-04-0.480D-03-0.186D-02 0.105D-02 0.294D-02
 Coeff:     -0.389D-03-0.317D-02-0.104D-01 0.831D-02 0.225D-01-0.130D-01
 Coeff:     -0.422D-01-0.310D-01 0.115D+00 0.337D+00-0.350D+00-0.419D+00
 Coeff:      0.319D+00 0.106D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.07D-08 MaxDP=1.88D-06 DE= 9.91D-11 OVMax= 8.77D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.00D-09    CP:  1.00D+00  1.38D+00
 E= -3055.57823323479     Delta-E=       -0.000000000040 Rises=F Damp=F
 DIIS: error= 1.49D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3055.57823323486     IErMin=20 ErrMin= 1.49D-09
 ErrMax= 1.49D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-14 BMatP= 5.87D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.406D-05-0.543D-04-0.185D-03 0.101D-03 0.293D-03 0.220D-03
 Coeff-Com: -0.597D-03-0.200D-02-0.183D-02 0.559D-02 0.210D-02-0.707D-02
 Coeff-Com: -0.207D-01-0.152D-01 0.736D-01 0.110D+00-0.148D+00-0.226D+00
 Coeff-Com:  0.249D+00 0.981D+00
 Coeff:     -0.406D-05-0.543D-04-0.185D-03 0.101D-03 0.293D-03 0.220D-03
 Coeff:     -0.597D-03-0.200D-02-0.183D-02 0.559D-02 0.210D-02-0.707D-02
 Coeff:     -0.207D-01-0.152D-01 0.736D-01 0.110D+00-0.148D+00-0.226D+00
 Coeff:      0.249D+00 0.981D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.57D-09 MaxDP=9.20D-07 DE=-4.00D-11 OVMax= 2.36D-07

 Error on total polarization charges =  0.01209
 SCF Done:  E(UBHandHLYP) =  -3055.57823323     A.U. after   23 cycles
            NFock= 23  Conv=0.46D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.044862447290D+03 PE=-1.233876038112D+04 EE= 3.668432498629D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
 Leave Link  502 at Wed Aug 31 23:19:06 2022, MaxMem=  1073741824 cpu:      8279.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.15836850D+03


 **** Warning!!: The largest beta MO coefficient is  0.15715515D+03

 Leave Link  801 at Wed Aug 31 23:19:08 2022, MaxMem=  1073741824 cpu:         1.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Wed Aug 31 23:19:12 2022, MaxMem=  1073741824 cpu:        43.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug 31 23:19:20 2022, MaxMem=  1073741824 cpu:         3.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     229
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug 31 23:32:50 2022, MaxMem=  1073741824 cpu:     12646.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.52D+02 2.49D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.02D+01 5.20D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.92D-01 1.02D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.68D-03 5.59D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 3.41D-05 4.44D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 2.76D-07 3.42D-05.
    104 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 2.20D-09 2.64D-06.
     35 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 1.97D-11 2.60D-07.
      3 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 1.72D-13 2.45D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 3.41D-15 3.02D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 1.07D-14 6.69D-09.
      1 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 4.14D-15 3.64D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   923 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.43 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Sep  1 00:41:01 2022, MaxMem=  1073741824 cpu:     64811.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     229
 Leave Link  701 at Thu Sep  1 00:41:28 2022, MaxMem=  1073741824 cpu:       397.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Sep  1 00:41:28 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Sep  1 00:50:29 2022, MaxMem=  1073741824 cpu:      8548.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.15304030D+00 2.59073431D+00-1.18620130D+00
 Polarizability= 2.36555881D+02-6.75475460D+00 2.26446714D+02
                 3.08081432D+00 5.26625566D+00 1.86298739D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000012352   -0.000001803    0.000007255
      2        6          -0.000000610    0.000002813   -0.000012564
      3        6           0.000000159    0.000006161    0.000002539
      4        6           0.000002677   -0.000004793    0.000000555
      5        6          -0.000001800   -0.000000060   -0.000006435
      6        7          -0.000000534    0.000003176   -0.000002154
      7        8          -0.000000946    0.000002263    0.000008892
      8        8           0.000000867    0.000000912   -0.000005767
      9        1           0.000000133   -0.000009039   -0.000004815
     10        1          -0.000004304   -0.000012289   -0.000009078
     11        1           0.000001628   -0.000007743    0.000002682
     12        1           0.000005374   -0.000014528   -0.000000486
     13        1           0.000000506    0.000004222   -0.000000673
     14        1          -0.000003773   -0.000004048   -0.000007049
     15        1          -0.000002459   -0.000003909   -0.000004235
     16        1          -0.000005323    0.000015943    0.000016512
     17        1           0.000006105   -0.000005062    0.000008528
     18        6           0.000003707    0.000015435    0.000016084
     19        6           0.000000660    0.000002711   -0.000000457
     20        8           0.000007069   -0.000005334   -0.000014842
     21        8          -0.000006536    0.000007885   -0.000007629
     22        1          -0.000004007    0.000006258   -0.000004617
     23        7          -0.000014001   -0.000005321    0.000011265
     24        6           0.000011867    0.000003767    0.000000217
     25        1           0.000018190    0.000013690    0.000007157
     26        6           0.000000115   -0.000008235   -0.000002116
     27        1           0.000000775    0.000004988    0.000014393
     28        1           0.000002181   -0.000005560    0.000008207
     29        6           0.000003265    0.000011140   -0.000000215
     30        1           0.000003933   -0.000003333    0.000010493
     31        1          -0.000009152   -0.000038935    0.000000584
     32        1           0.000002433    0.000005071    0.000011215
     33        1          -0.000000053    0.000004560    0.000002337
     34        1          -0.000005872    0.000010227    0.000006878
     35       29           0.000000975    0.000013058    0.000008016
     36       17          -0.000001669   -0.000001084   -0.000007172
     37        8          -0.000010034    0.000002905   -0.000016597
     38        8          -0.000000620   -0.000002341   -0.000010500
     39        1           0.000018713    0.000022052    0.000001221
     40        1          -0.000002001   -0.000006544   -0.000006544
     41        1          -0.000000380   -0.000005857   -0.000006084
     42        1          -0.000004006   -0.000015851   -0.000016166
     43        1          -0.000000901    0.000002432    0.000001167
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000038935 RMS     0.000008461
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Sep  1 00:50:30 2022, MaxMem=  1073741824 cpu:         9.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000069675 RMS     0.000011424
 Search for a local minimum.
 Step number   6 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11424D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.37D-06 DEPred=-1.14D-06 R= 2.96D+00
 TightC=F SS=  1.41D+00  RLast= 3.76D-02 DXNew= 3.5676D-01 1.1274D-01
 Trust test= 2.96D+00 RLast= 3.76D-02 DXMaxT set to 2.12D-01
 ITU=  1 -1  1  1 -1  0
     Eigenvalues ---    0.00055   0.00102   0.00170   0.00201   0.00280
     Eigenvalues ---    0.00300   0.00411   0.00439   0.00458   0.00514
     Eigenvalues ---    0.00679   0.00841   0.01159   0.01250   0.01325
     Eigenvalues ---    0.01469   0.01498   0.01648   0.01727   0.01898
     Eigenvalues ---    0.01952   0.02005   0.02117   0.02298   0.02482
     Eigenvalues ---    0.02552   0.02738   0.03113   0.03388   0.03614
     Eigenvalues ---    0.03715   0.03826   0.04030   0.04112   0.04220
     Eigenvalues ---    0.04288   0.04387   0.04397   0.04504   0.04524
     Eigenvalues ---    0.04574   0.04747   0.04831   0.04923   0.04967
     Eigenvalues ---    0.05099   0.05127   0.05263   0.05591   0.05690
     Eigenvalues ---    0.05751   0.06351   0.06454   0.06477   0.06721
     Eigenvalues ---    0.06738   0.06836   0.06939   0.07185   0.07367
     Eigenvalues ---    0.07568   0.07800   0.08547   0.08784   0.09434
     Eigenvalues ---    0.09579   0.09916   0.10108   0.10376   0.10436
     Eigenvalues ---    0.10497   0.14207   0.15156   0.15400   0.15820
     Eigenvalues ---    0.16645   0.18399   0.22298   0.22331   0.23833
     Eigenvalues ---    0.23901   0.24759   0.25158   0.25344   0.25927
     Eigenvalues ---    0.26189   0.26922   0.28514   0.28822   0.29795
     Eigenvalues ---    0.30701   0.31241   0.31591   0.32285   0.33908
     Eigenvalues ---    0.35574   0.35984   0.36072   0.36074   0.36235
     Eigenvalues ---    0.36386   0.36750   0.36912   0.36958   0.37029
     Eigenvalues ---    0.37046   0.37137   0.37549   0.37616   0.40571
     Eigenvalues ---    0.46871   0.47356   0.49677   0.50451   0.51298
     Eigenvalues ---    0.55244   0.55263   0.55482   0.57593   0.57770
     Eigenvalues ---    0.74300   0.79666   0.97582
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4    3    2
 RFO step:  Lambda=-1.21318245D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  4.89D-05 SmlDif=  1.00D-05
 RMS Error=  0.5532321971D-04 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.72906    0.27574   -0.01983    0.00671    0.00833
 Iteration  1 RMS(Cart)=  0.00154102 RMS(Int)=  0.00000108
 Iteration  2 RMS(Cart)=  0.00000155 RMS(Int)=  0.00000067
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000067
 ITry= 1 IFail=0 DXMaxC= 9.27D-03 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85770   0.00000   0.00003  -0.00001   0.00002   2.85772
    R2        2.46477   0.00000   0.00002   0.00000   0.00002   2.46478
    R3        2.28225  -0.00002  -0.00001  -0.00002  -0.00002   2.28222
    R4        2.92760   0.00000  -0.00002  -0.00001  -0.00003   2.92757
    R5        2.83079   0.00001   0.00003  -0.00004  -0.00002   2.83078
    R6        2.04763   0.00000   0.00002  -0.00002   0.00000   2.04763
    R7        2.88619   0.00001  -0.00001   0.00002   0.00000   2.88620
    R8        2.04752   0.00000   0.00000   0.00000   0.00000   2.04752
    R9        2.04736  -0.00001  -0.00001   0.00000  -0.00002   2.04734
   R10        2.86140  -0.00001   0.00000   0.00000   0.00000   2.86140
   R11        2.04737   0.00000   0.00000   0.00000   0.00000   2.04737
   R12        2.05220   0.00000   0.00000  -0.00001  -0.00001   2.05219
   R13        2.84556   0.00000   0.00002  -0.00001   0.00000   2.84556
   R14        2.04329   0.00000   0.00000   0.00002   0.00002   2.04331
   R15        2.04534   0.00000   0.00000  -0.00001  -0.00001   2.04533
   R16        1.94274   0.00000  -0.00001   0.00002   0.00001   1.94275
   R17        1.91611   0.00000  -0.00001   0.00000  -0.00001   1.91610
   R18        1.81540   0.00000  -0.00001   0.00001   0.00000   1.81541
   R19        4.00865  -0.00002   0.00066  -0.00059   0.00007   4.00872
   R20        2.84159  -0.00001  -0.00004   0.00010   0.00005   2.84164
   R21        2.31063   0.00001  -0.00001   0.00002   0.00001   2.31064
   R22        2.45467   0.00001   0.00001   0.00000   0.00001   2.45468
   R23        2.80727   0.00000  -0.00001   0.00003   0.00002   2.80728
   R24        2.90975  -0.00002   0.00003  -0.00017  -0.00013   2.90962
   R25        2.05190   0.00000  -0.00003   0.00005   0.00002   2.05191
   R26        3.83242   0.00000   0.00026  -0.00035  -0.00009   3.83234
   R27        1.82139   0.00000  -0.00001   0.00002   0.00001   1.82140
   R28        2.83274  -0.00001  -0.00002   0.00009   0.00007   2.83281
   R29        1.90804   0.00001   0.00000   0.00001   0.00000   1.90804
   R30        3.82957  -0.00003   0.00004  -0.00007  -0.00003   3.82954
   R31        2.86693   0.00002  -0.00001   0.00006   0.00005   2.86698
   R32        2.05068   0.00000   0.00000  -0.00001   0.00000   2.05068
   R33        2.04269   0.00000  -0.00001   0.00000   0.00000   2.04269
   R34        2.88093  -0.00001  -0.00002  -0.00002  -0.00005   2.88088
   R35        2.04837   0.00000   0.00000  -0.00001   0.00000   2.04836
   R36        2.05440   0.00002   0.00003   0.00002   0.00005   2.05445
   R37        2.04977   0.00000   0.00000   0.00001   0.00001   2.04978
   R38        2.04664   0.00000   0.00000   0.00000   0.00000   2.04664
   R39        4.29345   0.00000  -0.00015   0.00018   0.00003   4.29348
   R40        4.08233  -0.00002  -0.00056   0.00022  -0.00035   4.08198
   R41        1.80726  -0.00002   0.00000  -0.00002  -0.00003   1.80724
   R42        1.84516  -0.00001   0.00002  -0.00001   0.00001   1.84517
   R43        3.27380   0.00000  -0.00061   0.00002  -0.00059   3.27321
   R44        1.80663   0.00000  -0.00001   0.00001   0.00000   1.80663
   R45        1.81414   0.00001  -0.00004   0.00004  -0.00001   1.81413
    A1        2.05896   0.00002   0.00003  -0.00013  -0.00010   2.05886
    A2        2.12787  -0.00005  -0.00003   0.00011   0.00008   2.12794
    A3        2.09631   0.00003   0.00000   0.00002   0.00002   2.09633
    A4        1.98581   0.00001   0.00005   0.00012   0.00017   1.98598
    A5        1.90587  -0.00001  -0.00007   0.00008   0.00001   1.90588
    A6        1.89258   0.00000  -0.00003  -0.00020  -0.00023   1.89235
    A7        1.83782  -0.00001  -0.00003   0.00000  -0.00002   1.83780
    A8        1.94581   0.00000   0.00000  -0.00005  -0.00005   1.94575
    A9        1.89335   0.00001   0.00007   0.00006   0.00013   1.89348
   A10        1.82465   0.00000  -0.00002   0.00003   0.00001   1.82466
   A11        1.89347   0.00000   0.00001  -0.00001   0.00001   1.89347
   A12        1.95800   0.00000  -0.00003   0.00005   0.00003   1.95802
   A13        1.93716   0.00000   0.00001  -0.00003  -0.00002   1.93713
   A14        1.96511   0.00000   0.00001  -0.00006  -0.00005   1.96506
   A15        1.88472   0.00000   0.00001   0.00002   0.00003   1.88475
   A16        1.80494   0.00001  -0.00003   0.00005   0.00002   1.80496
   A17        1.95455   0.00000   0.00002  -0.00001   0.00001   1.95456
   A18        1.94224   0.00000   0.00000   0.00000   0.00000   1.94224
   A19        1.94342   0.00000   0.00000   0.00000   0.00000   1.94342
   A20        1.92565  -0.00001  -0.00004  -0.00001  -0.00005   1.92559
   A21        1.89271   0.00000   0.00005  -0.00003   0.00002   1.89273
   A22        1.79492  -0.00001   0.00001   0.00000   0.00001   1.79493
   A23        2.01363   0.00000  -0.00002  -0.00003  -0.00005   2.01358
   A24        1.96070   0.00000   0.00002   0.00004   0.00005   1.96076
   A25        1.89183   0.00000  -0.00001  -0.00004  -0.00005   1.89179
   A26        1.87546   0.00000   0.00000   0.00004   0.00004   1.87550
   A27        1.91744   0.00000   0.00000   0.00000   0.00000   1.91744
   A28        1.88622   0.00001   0.00003   0.00004   0.00007   1.88629
   A29        1.92875  -0.00001  -0.00004   0.00002  -0.00001   1.92873
   A30        1.94405   0.00000   0.00002   0.00003   0.00005   1.94410
   A31        1.90819   0.00000   0.00000  -0.00014  -0.00014   1.90805
   A32        1.94878  -0.00001  -0.00002   0.00001  -0.00001   1.94877
   A33        1.84797   0.00000   0.00000   0.00003   0.00003   1.84801
   A34        2.00380  -0.00001  -0.00001  -0.00009  -0.00010   2.00370
   A35        2.14214   0.00000   0.00002  -0.00003  -0.00001   2.14213
   A36        2.00069   0.00000  -0.00004   0.00008   0.00004   2.00073
   A37        2.14021   0.00000   0.00002  -0.00006  -0.00003   2.14018
   A38        1.89705   0.00000   0.00003  -0.00009  -0.00006   1.89699
   A39        1.98326  -0.00002  -0.00006   0.00003  -0.00003   1.98323
   A40        1.85392   0.00001   0.00004  -0.00006  -0.00002   1.85389
   A41        1.85619   0.00001   0.00002  -0.00007  -0.00005   1.85614
   A42        1.93226   0.00000   0.00001   0.00003   0.00004   1.93231
   A43        1.94179   0.00000  -0.00003   0.00015   0.00012   1.94191
   A44        1.99280   0.00000  -0.00003   0.00002  -0.00001   1.99279
   A45        1.93918   0.00000   0.00000  -0.00003  -0.00002   1.93916
   A46        1.88371   0.00001  -0.00004   0.00004   0.00000   1.88371
   A47        1.90303   0.00000  -0.00003   0.00017   0.00014   1.90317
   A48        1.95306   0.00001   0.00004  -0.00007  -0.00003   1.95303
   A49        1.89848   0.00001  -0.00003   0.00002  -0.00001   1.89846
   A50        2.01447  -0.00002   0.00004  -0.00018  -0.00014   2.01433
   A51        1.80738   0.00000   0.00002   0.00004   0.00006   1.80743
   A52        1.81871  -0.00002  -0.00005   0.00004  -0.00002   1.81869
   A53        1.89878   0.00002   0.00000   0.00003   0.00003   1.89881
   A54        1.91530   0.00000  -0.00001   0.00001   0.00000   1.91530
   A55        1.93421   0.00000  -0.00001  -0.00005  -0.00007   1.93414
   A56        1.98920   0.00001   0.00003   0.00000   0.00003   1.98923
   A57        1.90455   0.00000   0.00004  -0.00002   0.00002   1.90457
   A58        1.79853   0.00001  -0.00001  -0.00009  -0.00011   1.79842
   A59        1.94987  -0.00001   0.00002   0.00001   0.00003   1.94989
   A60        1.93468   0.00001   0.00000   0.00011   0.00011   1.93479
   A61        1.96317   0.00000   0.00002   0.00010   0.00012   1.96329
   A62        1.93658  -0.00002  -0.00005  -0.00012  -0.00018   1.93641
   A63        1.88148   0.00001   0.00002  -0.00001   0.00002   1.88149
   A64        1.80592  -0.00002  -0.00001  -0.00019  -0.00020   1.80572
   A65        1.89465   0.00001  -0.00001   0.00006   0.00005   1.89470
   A66        1.95867   0.00000   0.00001  -0.00001   0.00000   1.95867
   A67        1.92840   0.00001   0.00001   0.00001   0.00002   1.92843
   A68        1.98893   0.00000   0.00000   0.00007   0.00007   1.98900
   A69        1.88527   0.00000  -0.00001   0.00005   0.00004   1.88531
   A70        1.53166   0.00002  -0.00015   0.00003  -0.00011   1.53154
   A71        1.56802  -0.00002  -0.00001   0.00019   0.00018   1.56820
   A72        1.57826  -0.00004  -0.00027  -0.00007  -0.00034   1.57792
   A73        1.43693   0.00000  -0.00005   0.00007   0.00002   1.43695
   A74        1.66881   0.00000  -0.00007  -0.00010  -0.00017   1.66864
   A75        1.79546   0.00003   0.00135  -0.00055   0.00080   1.79627
   A76        2.80438   0.00002   0.00033  -0.00005   0.00029   2.80467
   A77        1.74880  -0.00003  -0.00016   0.00001  -0.00015   1.74865
   A78        1.72764   0.00002  -0.00020   0.00006  -0.00014   1.72750
   A79        2.04488   0.00003   0.00005   0.00088   0.00093   2.04581
   A80        1.94401  -0.00002  -0.00004   0.00030   0.00026   1.94427
   A81        1.86036   0.00000   0.00004   0.00008   0.00013   1.86048
   A82        2.09382   0.00000   0.00018  -0.00003   0.00015   2.09397
   A83        1.77545   0.00000   0.00126  -0.00075   0.00051   1.77596
   A84        1.86640   0.00000   0.00008   0.00001   0.00009   1.86649
   A85        3.16312  -0.00007  -0.00024  -0.00208  -0.00232   3.16080
   A86        2.96859   0.00002  -0.00020   0.00010  -0.00010   2.96849
   A87        3.01752  -0.00001   0.00036  -0.00034   0.00002   3.01753
   A88        3.08955   0.00003  -0.00019  -0.00107  -0.00127   3.08828
   A89        2.93543   0.00000  -0.00109   0.00062  -0.00048   2.93495
   A90        3.30896   0.00001  -0.00060   0.00021  -0.00039   3.30858
    D1        1.21442   0.00002  -0.00069  -0.00030  -0.00100   1.21342
    D2       -3.02139   0.00001  -0.00074  -0.00017  -0.00091  -3.02230
    D3       -0.96142   0.00001  -0.00070  -0.00017  -0.00088  -0.96230
    D4       -1.91584   0.00001  -0.00076  -0.00053  -0.00129  -1.91712
    D5        0.13154   0.00000  -0.00080  -0.00040  -0.00120   0.13034
    D6        2.19150   0.00000  -0.00077  -0.00039  -0.00116   2.19034
    D7        0.04026   0.00000  -0.00003  -0.00021  -0.00023   0.04002
    D8       -3.11246   0.00000   0.00003   0.00001   0.00005  -3.11241
    D9       -2.74582  -0.00002   0.00062  -0.00062   0.00001  -2.74582
   D10        0.06055  -0.00001   0.00097  -0.00071   0.00026   0.06081
   D11        1.78817   0.00001   0.00077  -0.00067   0.00010   1.78827
   D12        0.41922   0.00000   0.00077   0.00088   0.00165   0.42088
   D13       -3.05759   0.00001   0.00112   0.00079   0.00191  -3.05568
   D14       -1.32997   0.00003   0.00092   0.00083   0.00175  -1.32822
   D15        1.81815  -0.00001  -0.00042   0.00032  -0.00010   1.81806
   D16       -2.39703  -0.00001  -0.00042   0.00030  -0.00012  -2.39715
   D17       -0.31647   0.00000  -0.00041   0.00035  -0.00006  -0.31653
   D18       -0.26827   0.00000  -0.00035   0.00016  -0.00019  -0.26846
   D19        1.79973   0.00000  -0.00035   0.00014  -0.00021   1.79952
   D20       -2.40289   0.00001  -0.00034   0.00019  -0.00015  -2.40304
   D21       -2.31803  -0.00001  -0.00042   0.00011  -0.00031  -2.31834
   D22       -0.25003   0.00000  -0.00042   0.00009  -0.00033  -0.25036
   D23        1.83053   0.00000  -0.00041   0.00014  -0.00027   1.83026
   D24       -2.30519   0.00000   0.00033  -0.00026   0.00007  -2.30512
   D25       -0.21789   0.00000   0.00033  -0.00040  -0.00007  -0.21796
   D26        1.83118   0.00000   0.00032  -0.00032   0.00000   1.83118
   D27       -0.16646   0.00000   0.00035  -0.00008   0.00027  -0.16619
   D28        1.92083   0.00000   0.00034  -0.00021   0.00013   1.92096
   D29       -2.31328   0.00000   0.00034  -0.00014   0.00019  -2.31308
   D30        1.91851   0.00000   0.00037  -0.00011   0.00026   1.91877
   D31       -2.27738   0.00000   0.00036  -0.00024   0.00012  -2.27726
   D32       -0.22831   0.00000   0.00036  -0.00017   0.00019  -0.22812
   D33        0.59853   0.00000   0.00023  -0.00018   0.00005   0.59858
   D34        2.69285   0.00000   0.00022  -0.00015   0.00007   2.69292
   D35       -1.46864   0.00000   0.00029  -0.00019   0.00010  -1.46854
   D36       -1.43952   0.00000   0.00022  -0.00017   0.00005  -1.43947
   D37        0.65480   0.00000   0.00021  -0.00014   0.00007   0.65487
   D38        2.77649   0.00000   0.00029  -0.00018   0.00010   2.77660
   D39        2.72850   0.00000   0.00019  -0.00013   0.00006   2.72856
   D40       -1.46037   0.00000   0.00018  -0.00010   0.00008  -1.46029
   D41        0.66132   0.00000   0.00025  -0.00014   0.00011   0.66143
   D42       -0.69590   0.00000  -0.00001   0.00014   0.00013  -0.69577
   D43       -2.75181   0.00000   0.00000   0.00021   0.00021  -2.75160
   D44        1.31531   0.00000   0.00000   0.00020   0.00020   1.31551
   D45       -2.79782   0.00000  -0.00001   0.00012   0.00011  -2.79771
   D46        1.42946   0.00000   0.00000   0.00019   0.00018   1.42964
   D47       -0.78661   0.00000   0.00000   0.00018   0.00018  -0.78643
   D48        1.38275   0.00000  -0.00005   0.00017   0.00012   1.38287
   D49       -0.67316   0.00000  -0.00004   0.00023   0.00019  -0.67296
   D50       -2.88922   0.00000  -0.00004   0.00023   0.00019  -2.88903
   D51        0.53892   0.00000  -0.00021  -0.00003  -0.00024   0.53867
   D52       -1.56130   0.00000  -0.00018  -0.00001  -0.00019  -1.56149
   D53        2.68286   0.00000  -0.00018   0.00004  -0.00014   2.68272
   D54        2.67892   0.00000  -0.00023  -0.00009  -0.00032   2.67860
   D55        0.57871   0.00000  -0.00020  -0.00006  -0.00026   0.57844
   D56       -1.46032   0.00000  -0.00020  -0.00002  -0.00021  -1.46054
   D57       -1.53294   0.00000  -0.00023  -0.00009  -0.00033  -1.53327
   D58        2.65003   0.00000  -0.00020  -0.00007  -0.00027   2.64976
   D59        0.61100   0.00000  -0.00020  -0.00002  -0.00022   0.61078
   D60       -0.05442   0.00001   0.00056  -0.00183  -0.00127  -0.05569
   D61       -2.11730   0.00001   0.00055  -0.00170  -0.00115  -2.11845
   D62        2.02532   0.00001   0.00061  -0.00187  -0.00126   2.02406
   D63        3.10516   0.00000   0.00049  -0.00162  -0.00112   3.10404
   D64        1.04228   0.00000   0.00049  -0.00149  -0.00100   1.04128
   D65       -1.09828   0.00000   0.00054  -0.00166  -0.00112  -1.09940
   D66        0.00539  -0.00001  -0.00051   0.00113   0.00061   0.00600
   D67        3.12757   0.00000  -0.00044   0.00090   0.00045   3.12802
   D68        3.12263   0.00000   0.00012  -0.00018  -0.00006   3.12257
   D69       -0.00100   0.00000   0.00005   0.00004   0.00009  -0.00091
   D70       -2.16121   0.00002  -0.00035   0.00179   0.00144  -2.15977
   D71        2.06248   0.00000  -0.00028   0.00165   0.00138   2.06386
   D72        0.07368   0.00000  -0.00030   0.00154   0.00124   0.07492
   D73       -0.01962   0.00001  -0.00040   0.00174   0.00134  -0.01828
   D74       -2.07911  -0.00001  -0.00032   0.00160   0.00128  -2.07783
   D75        2.21527  -0.00002  -0.00035   0.00149   0.00114   2.21641
   D76        2.09201   0.00001  -0.00042   0.00190   0.00148   2.09349
   D77        0.03252   0.00000  -0.00034   0.00176   0.00142   0.03393
   D78       -1.95629  -0.00001  -0.00037   0.00165   0.00128  -1.95501
   D79        1.70040  -0.00001   0.00027  -0.00176  -0.00148   1.69892
   D80       -2.53389  -0.00001   0.00027  -0.00181  -0.00153  -2.53543
   D81       -0.45147   0.00000   0.00027  -0.00171  -0.00145  -0.45291
   D82       -0.38588  -0.00001   0.00025  -0.00161  -0.00136  -0.38724
   D83        1.66300   0.00000   0.00026  -0.00166  -0.00141   1.66159
   D84       -2.53775   0.00000   0.00025  -0.00157  -0.00132  -2.53907
   D85       -2.49139  -0.00001   0.00025  -0.00170  -0.00145  -2.49284
   D86       -0.44250   0.00000   0.00025  -0.00175  -0.00150  -0.44400
   D87        1.63993   0.00000   0.00025  -0.00166  -0.00141   1.63852
   D88        0.03161   0.00000   0.00023  -0.00008   0.00015   0.03176
   D89       -2.77238  -0.00001  -0.00012  -0.00004  -0.00016  -2.77254
   D90        1.75550  -0.00003  -0.00009   0.00000  -0.00009   1.75541
   D91        0.42109   0.00000   0.00038  -0.00119  -0.00081   0.42028
   D92       -1.64291   0.00000   0.00043  -0.00116  -0.00074  -1.64365
   D93        2.55769  -0.00001   0.00038  -0.00116  -0.00078   2.55691
   D94        2.48350   0.00000   0.00031  -0.00095  -0.00064   2.48285
   D95        0.41950   0.00000   0.00035  -0.00092  -0.00057   0.41893
   D96       -1.66308   0.00000   0.00031  -0.00092  -0.00062  -1.66370
   D97       -1.77813   0.00000   0.00034  -0.00100  -0.00067  -1.77879
   D98        2.44106   0.00000   0.00038  -0.00097  -0.00059   2.44047
   D99        0.35848   0.00000   0.00033  -0.00097  -0.00064   0.35784
   D100       2.87599   0.00000  -0.00102  -0.00028  -0.00130   2.87469
   D101      -0.05944   0.00000   0.00008  -0.00090  -0.00082  -0.06026
   D102       1.42557   0.00000  -0.00042  -0.00098  -0.00140   1.42417
   D103      -1.83586  -0.00003  -0.00131  -0.00035  -0.00166  -1.83752
   D104      -1.24391   0.00000  -0.00101  -0.00043  -0.00143  -1.24534
   D105       2.10385  -0.00001   0.00009  -0.00104  -0.00096   2.10289
   D106      -2.69432  -0.00001  -0.00041  -0.00113  -0.00154  -2.69586
   D107       0.32743  -0.00004  -0.00130  -0.00050  -0.00180   0.32564
   D108       0.82885   0.00000  -0.00101  -0.00048  -0.00149   0.82737
   D109      -2.10658   0.00000   0.00008  -0.00109  -0.00101  -2.10759
   D110      -0.62156   0.00000  -0.00041  -0.00117  -0.00159  -0.62315
   D111       2.40019  -0.00004  -0.00130  -0.00054  -0.00185   2.39835
   D112      -0.65588  -0.00001  -0.00023   0.00016  -0.00007  -0.65595
   D113      -2.76749  -0.00001  -0.00025   0.00009  -0.00016  -2.76765
   D114       1.41688  -0.00002  -0.00030   0.00002  -0.00028   1.41660
   D115       1.38366   0.00000  -0.00026   0.00019  -0.00007   1.38359
   D116      -0.72794   0.00000  -0.00028   0.00012  -0.00017  -0.72811
   D117      -2.82676  -0.00001  -0.00033   0.00005  -0.00028  -2.82704
   D118      -2.74316   0.00000  -0.00020   0.00012  -0.00007  -2.74323
   D119       1.42842   0.00000  -0.00022   0.00005  -0.00017   1.42825
   D120      -0.67040  -0.00001  -0.00027  -0.00002  -0.00028  -0.67068
   D121       0.63795   0.00001  -0.00002   0.00089   0.00087   0.63882
   D122      -1.38715   0.00001  -0.00001   0.00092   0.00090  -1.38625
   D123       2.76974   0.00000  -0.00001   0.00079   0.00078   2.77052
   D124       2.74046   0.00001   0.00000   0.00090   0.00090   2.74136
   D125       0.71536   0.00000   0.00001   0.00092   0.00093   0.71630
   D126      -1.41093   0.00000   0.00001   0.00080   0.00081  -1.41013
   D127      -1.43349   0.00000   0.00001   0.00087   0.00088  -1.43261
   D128       2.82460   0.00000   0.00002   0.00089   0.00091   2.82551
   D129       0.69830  -0.00001   0.00002   0.00077   0.00079   0.69909
   D130       2.91380   0.00001   0.00117  -0.00419  -0.00302   2.91078
   D131      -1.22152   0.00001   0.00123  -0.00311  -0.00187  -1.22340
   D132      -0.09122  -0.00001   0.00124  -0.00420  -0.00296  -0.09417
   D133       2.05664   0.00000   0.00131  -0.00311  -0.00181   2.05484
   D134       1.38143  -0.00001   0.00136  -0.00421  -0.00284   1.37859
   D135      -2.75389   0.00000   0.00143  -0.00313  -0.00170  -2.75559
   D136      -1.80022  -0.00002   0.00111  -0.00401  -0.00290  -1.80311
   D137       0.34764  -0.00001   0.00118  -0.00292  -0.00175   0.34589
   D138      -2.53213  -0.00001  -0.00482   0.00364  -0.00119  -2.53332
   D139      -0.50052  -0.00001  -0.00334   0.00294  -0.00040  -0.50092
   D140      -0.31938   0.00000  -0.00460   0.00512   0.00052  -0.31887
   D141       1.71223   0.00000  -0.00312   0.00442   0.00131   1.71353
         Item               Value     Threshold  Converged?
 Maximum Force            0.000070     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.009268     0.001800     NO 
 RMS     Displacement     0.001541     0.001200     NO 
 Predicted change in Energy=-3.846752D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Sep  1 00:50:32 2022, MaxMem=  1073741824 cpu:        14.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.820514    1.640381   -0.474217
      2          6           0        3.224548    1.242956   -0.871224
      3          6           0        4.250193    1.332209    0.286409
      4          6           0        4.481736   -0.117854    0.706382
      5          6           0        4.372482   -0.882534   -0.595959
      6          7           0        3.228949   -0.194348   -1.293231
      7          8           0        1.593086    2.896434   -0.206216
      8          8           0        0.927281    0.831803   -0.391281
      9          1           0        5.453274   -0.257089    1.165218
     10          1           0        3.720629   -0.452163    1.405160
     11          1           0        5.161842    1.775894   -0.095702
     12          1           0        3.893807    1.949868    1.102043
     13          1           0        2.345929   -0.649911   -1.029335
     14          1           0        4.130600   -1.931860   -0.498189
     15          1           0        5.250505   -0.763942   -1.217632
     16          1           0        3.526274    1.850158   -1.716425
     17          1           0        2.350243    3.476486   -0.320860
     18          6           0       -3.395340   -0.866530   -0.674032
     19          6           0       -3.325044    0.632433   -0.770888
     20          8           0       -2.416598   -1.560506   -0.438357
     21          8           0       -4.575566   -1.367742   -0.881767
     22          1           0       -4.559124   -2.329734   -0.824341
     23          7           0       -1.938044    1.064952   -0.461016
     24          6           0       -2.002132    2.042525    0.673628
     25          1           0       -1.549642    1.529744   -1.268849
     26          6           0       -3.301100    1.706342    1.381713
     27          1           0       -2.033498    3.048241    0.267244
     28          1           0       -1.123652    1.938850    1.294889
     29          6           0       -4.239912    1.359267    0.231815
     30          1           0       -3.661890    2.538929    1.974645
     31          1           0       -3.170554    0.856440    2.046961
     32          1           0       -4.616774    2.262198   -0.236434
     33          1           0       -5.089097    0.754190    0.524617
     34          1           0       -3.585680    0.882765   -1.794812
     35         29           0       -0.698979   -0.513767   -0.179809
     36         17           0        0.691132   -2.254649   -0.625858
     37          8           0       -0.487668   -0.455687    1.969138
     38          8           0        1.815015   -1.779885    2.425385
     39          1           0       -1.203472   -0.818967    2.488997
     40          1           0        0.326402   -0.910006    2.259460
     41          1           0        1.962315   -2.332849    3.191231
     42          1           0        1.788108   -2.361023    1.661744
     43          1           0        3.296932   -0.283656   -2.300958
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512241   0.000000
     3  C    2.564539   1.549202   0.000000
     4  C    3.401075   2.433345   1.527309   0.000000
     5  C    3.590608   2.431303   2.387177   1.514187   0.000000
     6  N    2.453712   1.497982   2.422514   2.360885   1.505808
     7  O    1.304307   2.416173   3.122451   4.273532   4.707180
     8  O    1.207701   2.382609   3.428033   3.839384   3.853603
     9  H    4.414191   3.371121   2.178435   1.083422   2.158944
    10  H    3.394294   2.881224   2.171641   1.085973   2.148164
    11  H    3.365428   2.153733   1.083499   2.166141   2.817905
    12  H    2.622769   2.200321   1.083408   2.185792   3.336891
    13  H    2.414468   2.092825   3.047326   2.803118   2.085388
    14  H    4.254172   3.322581   3.359173   2.205653   1.081273
    15  H    4.254207   2.872654   2.767059   2.170314   1.082343
    16  H    2.120544   1.083558   2.191728   3.264349   3.072314
    17  H    1.917137   2.460887   2.928568   4.303228   4.813126
    18  C    5.790481   6.950664   8.013181   8.032086   7.768231
    19  C    5.251737   6.578750   7.680610   7.980669   7.847141
    20  O    5.310375   6.314213   7.303367   7.139936   6.824667
    21  O    7.079883   8.225426   9.303139   9.280042   8.965750
    22  H    7.522246   8.564569   9.604564   9.432533   9.050974
    23  N    3.802375   5.181921   6.238938   6.631397   6.605577
    24  C    4.011470   5.508544   6.304447   6.834388   7.127659
    25  H    3.464338   4.799296   6.007989   6.556954   6.429885
    26  C    5.447913   6.919142   7.639482   8.022238   8.336505
    27  H    4.169561   5.674699   6.513824   7.257085   7.565229
    28  H    3.447742   4.907459   5.501204   5.999729   6.460882
    29  C    6.107886   7.546415   8.490323   8.858569   8.937797
    30  H    6.071331   7.563170   8.179692   8.659425   9.103051
    31  H    5.646385   7.040066   7.641556   7.829684   8.179636
    32  H    6.471621   7.932726   8.930921   9.451796   9.530232
    33  H    7.037452   8.444167   9.360191   9.612198   9.667266
    34  H    5.616484   6.882002   8.119999   8.505317   8.239288
    35  Cu   3.327894   4.354101   5.302762   5.270853   5.101851
    36  Cl   4.058296   4.325696   5.134656   4.550763   3.928859
    37  O    3.961210   4.973287   5.336241   5.138449   5.512075
    38  O    4.483964   4.689560   4.493376   3.581720   4.058866
    39  H    4.896276   5.928741   6.262700   5.999239   6.372774
    40  H    4.026144   4.778669   4.931186   4.506258   4.952266
    41  H    5.407603   5.557261   5.206249   4.174705   4.717534
    42  H    4.535925   4.633352   4.646867   3.633202   3.736595
    43  H    3.036233   2.092826   3.195965   3.236564   2.102971
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.662046   0.000000
     8  O    2.676597   2.177210   0.000000
     9  H    3.315951   5.169777   4.908461   0.000000
    10  H    2.754910   4.282065   3.560697   1.760024   0.000000
    11  H    3.008655   3.742171   4.348583   2.409953   3.048593
    12  H    3.282839   2.810844   3.504334   2.703070   2.427267
    13  H    1.028058   3.717642   2.148291   3.824391   2.802797
    14  H    2.112822   5.462294   4.232082   2.705781   2.445468
    15  H    2.101629   5.272384   4.681829   2.444584   3.052337
    16  H    2.108909   2.666954   3.089955   4.056807   3.883651
    17  H    3.897775   0.960673   3.004019   5.077087   4.504596
    18  C    6.687036   6.266031   4.652885   9.058269   7.425077
    19  C    6.626554   5.443579   4.273887   9.033195   7.453391
    20  O    5.871064   5.999647   4.111798   8.136660   6.503271
    21  O    7.902950   7.529398   5.946420  10.295695   8.654200
    22  H    8.089117   8.095961   6.346928  10.416444   8.777828
    23  N    5.382958   3.985991   2.875641   7.682709   6.148564
    24  C    6.019663   3.798536   3.343851   7.817478   6.285587
    25  H    5.080159   3.588004   2.718896   7.626158   6.233301
    26  C    7.308179   5.281183   4.667711   8.974463   7.346045
    27  H    6.375171   3.660508   3.756656   8.233062   6.830641
    28  H    5.494909   3.248222   2.876638   6.935050   5.403347
    29  C    7.779676   6.048026   5.231286   9.871256   8.247923
    30  H    8.101449   5.700766   5.438049   9.568652   7.985771
    31  H    7.294839   5.650721   4.768426   8.740013   7.043633
    32  H    8.288957   6.242237   5.727701  10.474603   8.920476
    33  H    8.567041   7.055132   6.086189  10.610120   8.935431
    34  H    6.917436   5.779110   4.726448   9.579339   8.087275
    35  Cu   4.095162   4.108982   2.121321   6.302793   4.695621
    36  Cl   3.336277   5.246264   3.104349   5.465913   4.068396
    37  O    4.952230   4.505376   3.038304   5.998376   4.245921
    38  O    4.282667   5.370524   3.942409   4.140513   2.536744
    39  H    5.860183   5.374859   3.944763   6.810313   5.055296
    40  H    4.643120   4.708825   3.228217   5.282848   3.529905
    41  H    5.127178   6.246949   4.890880   4.538756   3.133480
    42  H    3.937307   5.582845   3.892310   4.255176   2.728410
    43  H    1.013958   4.171811   3.241351   4.082266   3.734062
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.752932   0.000000
    13  H    3.832175   3.701020   0.000000
    14  H    3.869483   4.205309   2.260654   0.000000
    15  H    2.778013   3.819200   2.912906   1.770824   0.000000
    16  H    2.303766   2.844078   2.848798   4.019075   3.171007
    17  H    3.293599   2.595728   4.186778   5.696606   5.215070
    18  C    8.974533   8.013626   5.756331   7.603001   8.663525
    19  C    8.590145   7.573328   5.819892   7.889016   8.699970
    20  O    8.287443   7.383547   4.884680   6.557993   7.747661
    21  O   10.262430   9.309797   6.960184   8.732851   9.850333
    22  H   10.577536   9.668401   7.109401   8.704939   9.941589
    23  N    7.144737   6.102189   4.649320   6.768361   7.456042
    24  C    7.210096   5.912210   5.390263   7.401304   8.003366
    25  H    6.817689   5.952207   4.470318   6.696399   7.176742
    26  C    8.591215   7.204457   6.576779   8.485323   9.273017
    27  H    7.315976   6.085742   5.876804   7.961369   8.354298
    28  H    6.439544   5.021175   4.913420   6.767915   7.365305
    29  C    9.416678   8.201432   7.000043   9.023851   9.832443
    30  H    9.095427   7.628694   7.435489   9.318034  10.026484
    31  H    8.652469   7.210662   6.493403   8.219444   9.175917
    32  H    9.791712   8.620850   7.588697   9.704390  10.367424
    33  H   10.320389   9.080508   7.724370   9.657319  10.594694
    34  H    8.955657   8.091551   6.174062   8.315306   9.006828
    35  Cu   6.292761   5.367152   3.164127   5.043529   6.044504
    36  Cl   6.042648   5.560642   2.340157   3.456940   4.833248
    37  O    6.415643   5.073053   4.130113   5.440145   6.570932
    38  O    5.495515   4.470309   3.673390   3.732601   5.109433
    39  H    7.343786   5.964255   5.000549   6.214027   7.442845
    40  H    6.011849   4.716447   3.868115   4.808403   6.029784
    41  H    6.158139   5.141696   4.559892   4.298147   5.719418
    42  H    5.620034   4.830219   3.237434   3.215083   4.778041
    43  H    3.547222   4.114037   1.629593   2.580999   2.284889
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.444503   0.000000
    18  C    7.508377   7.210982   0.000000
    19  C    7.022639   6.363965   1.503734   0.000000
    20  O    6.970209   6.935984   1.222736   2.396838   0.000000
    21  O    8.757360   8.470420   1.298961   2.361526   2.212446
    22  H    9.145544   9.039084   1.875619   3.209399   2.308920
    23  N    5.661394   4.921844   2.428933   1.485551   2.668812
    24  C    6.025997   4.689182   3.495686   2.413520   3.793432
    25  H    5.105675   4.460672   3.082619   2.050654   3.315263
    26  C    7.498812   6.161968   3.294638   2.405732   3.842823
    27  H    6.023406   4.443698   4.250418   2.929494   4.678161
    28  H    5.540550   4.128307   4.111858   3.289420   4.113556
    29  C    8.021862   6.943934   2.547162   1.539703   3.506947
    30  H    8.109754   6.503392   4.322464   3.359486   4.917184
    31  H    7.745842   6.553657   3.228461   2.830957   3.547800
    32  H    8.286700   7.072550   3.387084   2.147171   4.415271
    33  H    8.969283   7.966776   2.632928   2.192041   3.664341
    34  H    7.177875   6.643426   2.086244   1.085826   3.029240
    35  Cu   5.079576   5.023920   2.763885   2.925639   2.027985
    36  Cl   5.106546   5.974244   4.316069   4.948327   3.189823
    37  O    5.917096   5.362818   3.950912   4.091754   3.276801
    38  O    5.767166   5.954642   6.130938   6.515799   5.114264
    39  H    6.868792   6.243004   3.848546   4.151443   3.254375
    40  H    5.802185   5.476796   4.739054   4.989507   3.901976
    41  H    6.635405   6.799533   6.767187   7.242061   5.739799
    42  H    5.671622   6.190576   5.878562   6.404904   4.767683
    43  H    2.224283   4.353811   6.911811   6.857907   6.143618
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.963844   0.000000
    23  N    3.612694   4.304179   0.000000
    24  C    4.546619   5.281928   1.499057   0.000000
    25  H    4.207312   4.914278   1.009694   2.059347   0.000000
    26  C    4.024624   4.768564   2.380116   1.517142   3.181866
    27  H    5.223337   6.040940   2.114925   1.085171   2.213489
    28  H    5.252342   5.874896   2.123707   1.080945   2.630891
    29  C    2.964676   3.850465   2.421824   2.381113   3.085224
    30  H    4.925035   5.687110   3.328167   2.166531   4.000037
    31  H    3.936813   4.508237   2.802232   2.158252   3.751704
    32  H    3.687088   4.629773   2.942691   2.777197   3.318082
    33  H    2.596965   3.407513   3.316200   3.348337   4.042987
    34  H    2.622653   3.494218   2.127653   3.153706   2.200152
    35  Cu   4.031122   4.314380   2.026503   2.993525   2.466895
    36  Cl   5.346981   5.254542   4.237864   5.235269   4.444787
    37  O    5.066599   5.281319   3.212722   3.195781   3.943892
    38  O    7.207402   7.175841   5.523573   5.678916   5.993490
    39  H    4.799399   4.951871   3.576496   3.481603   4.444961
    40  H    5.840045   5.949270   4.053290   4.080977   4.681974
    41  H    7.763030   7.658589   6.332200   6.418649   6.866278
    42  H    6.924768   6.816813   5.488864   5.893516   5.904830
    43  H    8.072519   8.251330   5.710438   6.506870   5.276641
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.156282   0.000000
    28  H    2.191547   1.764829   0.000000
    29  C    1.524498   2.778876   3.343220   0.000000
    30  H    1.083946   2.413769   2.695332   2.182469   0.000000
    31  H    1.087166   3.043728   2.434550   2.165898   1.754254
    32  H    2.158327   2.746793   3.827716   1.084697   2.424305
    33  H    2.199577   3.829569   4.209690   1.083035   2.706435
    34  H    3.293870   3.369070   4.089395   2.182268   4.117948
    35  Cu   3.760089   3.829974   2.893166   4.026897   4.768592
    36  Cl   5.971407   6.028423   4.956626   6.173426   6.977808
    37  O    3.596504   4.190889   2.567663   4.515715   4.363879
    38  O    6.278348   6.540598   4.872655   7.164367   6.989406
    39  H    3.464578   4.536565   3.006296   4.365723   4.193309
    40  H    4.557903   5.020535   3.339016   5.487455   5.280411
    41  H    6.876987   7.312479   5.600599   7.801120   7.539627
    42  H    6.520882   6.768267   5.205942   7.226498   7.335523
    43  H    7.813845   6.790484   6.116469   8.118999   8.641352
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.046572   0.000000
    33  H    2.451283   1.753960   0.000000
    34  H    3.864226   2.322614   2.767047   0.000000
    35  Cu   3.597868   4.801907   4.623534   3.590485   0.000000
    36  Cl   5.633423   6.980504   6.617232   5.431477   2.272012
    37  O    2.987577   5.413037   4.972283   5.055339   2.160092
    38  O    5.652373   8.049325   7.596132   7.353045   3.835395
    39  H    2.621411   5.345296   4.629438   5.188625   2.733164
    40  H    3.923543   6.381799   5.925104   5.912321   2.675527
    41  H    6.150387   8.726268   8.146352   8.122872   4.664274
    42  H    5.923579   8.124024   7.635022   7.165720   3.604063
    43  H    7.876077   8.565651   8.909909   6.999076   4.529848
                   36         37         38         39         40
    36  Cl   0.000000
    37  O    3.370436   0.000000
    38  O    3.286122   2.695182   0.000000
    39  H    3.918294   0.956348   3.168387   0.000000
    40  H    3.204084   0.976423   1.732106   1.549674   0.000000
    41  H    4.023952   3.319587   0.956027   3.578711   2.359850
    42  H    2.539251   2.983948   0.959996   3.465809   2.144597
    43  H    3.671644   5.708459   5.174272   6.594229   5.478483
                   41         42         43
    41  H    0.000000
    42  H    1.539633   0.000000
    43  H    6.012032   4.721760   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.18D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.826250    1.632258   -0.495101
      2          6           0        3.227961    1.227031   -0.892431
      3          6           0        4.257923    1.327354    0.260453
      4          6           0        4.487692   -0.118266    0.696412
      5          6           0        4.372074   -0.897752   -0.596567
      6          7           0        3.227618   -0.215078   -1.297734
      7          8           0        1.602611    2.891854   -0.240899
      8          8           0        0.931498    0.826749   -0.399625
      9          1           0        5.460542   -0.254398    1.153396
     10          1           0        3.728328   -0.442696    1.401712
     11          1           0        5.169202    1.764483   -0.130006
     12          1           0        3.905839    1.955252    1.070116
     13          1           0        2.344520   -0.665521   -1.025445
     14          1           0        4.128176   -1.945315   -0.485766
     15          1           0        5.248142   -0.788397   -1.222677
     16          1           0        3.528042    1.823691   -1.745687
     17          1           0        2.360661    3.468798   -0.364948
     18          6           0       -3.395922   -0.864823   -0.647348
     19          6           0       -3.322591    0.632751   -0.761849
     20          8           0       -2.417912   -1.558262   -0.407094
     21          8           0       -4.578007   -1.365700   -0.845074
     22          1           0       -4.563529   -2.326996   -0.776541
     23          7           0       -1.933525    1.065651   -0.461927
     24          6           0       -1.991365    2.056467    0.661510
     25          1           0       -1.546957    1.520145   -1.276471
     26          6           0       -3.288556    1.731505    1.378040
     27          1           0       -2.021911    3.057470    0.243590
     28          1           0       -1.110913    1.957991    1.280821
     29          6           0       -4.232240    1.373268    0.235577
     30          1           0       -3.645353    2.571741    1.962538
     31          1           0       -3.157558    0.889082    2.052645
     32          1           0       -4.608732    2.271568   -0.241788
     33          1           0       -5.081738    0.773580    0.538386
     34          1           0       -3.586309    0.871784   -1.787683
     35         29           0       -0.697028   -0.512540   -0.166793
     36         17           0        0.687556   -2.261667   -0.597513
     37          8           0       -0.477930   -0.430016    1.980574
     38          8           0        1.823372   -1.754113    2.444018
     39          1           0       -1.192695   -0.785595    2.507144
     40          1           0        0.336142   -0.882803    2.273270
     41          1           0        1.972153   -2.298491    3.215707
     42          1           0        1.792434   -2.344009    1.687276
     43          1           0        3.291808   -0.316229   -2.304590
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4625116      0.1727043      0.1510563
 Leave Link  202 at Thu Sep  1 00:50:33 2022, MaxMem=  1073741824 cpu:         1.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2569.9295033264 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3038
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.12D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     223
 GePol: Fraction of low-weight points (<1% of avg)   =       7.34%
 GePol: Cavity surface area                          =    388.129 Ang**2
 GePol: Cavity volume                                =    428.415 Ang**3
 Leave Link  301 at Thu Sep  1 00:50:34 2022, MaxMem=  1073741824 cpu:         4.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.15D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.55D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   546   546   546   548   548 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Thu Sep  1 00:50:37 2022, MaxMem=  1073741824 cpu:        38.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Sep  1 00:50:39 2022, MaxMem=  1073741824 cpu:         5.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-32495.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000085   -0.000002   -0.000051 Ang=   0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5012
 Leave Link  401 at Thu Sep  1 00:50:49 2022, MaxMem=  1073741824 cpu:       142.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    27688332.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   3015.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.04D-15 for   2717   1212.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   3015.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.13D-13 for   2739   2582.
 E= -3055.57822200920    
 DIIS: error= 1.51D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.57822200920     IErMin= 1 ErrMin= 1.51D-04
 ErrMax= 1.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-05 BMatP= 8.02D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.489 Goal=   None    Shift=    0.000
 Gap=     0.488 Goal=   None    Shift=    0.000
 RMSDP=1.02D-04 MaxDP=1.19D-02              OVMax= 4.83D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.94D-05    CP:  1.00D+00
 E= -3055.57823293931     Delta-E=       -0.000010930114 Rises=F Damp=F
 DIIS: error= 1.07D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.57823293931     IErMin= 2 ErrMin= 1.07D-05
 ErrMax= 1.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-07 BMatP= 8.02D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.418D-01 0.104D+01
 Coeff:     -0.418D-01 0.104D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.32D-05 MaxDP=2.19D-03 DE=-1.09D-05 OVMax= 1.17D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.08D-06    CP:  1.00D+00  1.09D+00
 E= -3055.57823333350     Delta-E=       -0.000000394190 Rises=F Damp=F
 DIIS: error= 3.98D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57823333350     IErMin= 3 ErrMin= 3.98D-06
 ErrMax= 3.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 7.85D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-01 0.143D+00 0.870D+00
 Coeff:     -0.124D-01 0.143D+00 0.870D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.17D-06 MaxDP=1.93D-03 DE=-3.94D-07 OVMax= 3.94D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.73D-06    CP:  1.00D+00  1.09D+00  4.43D-01
 E= -3055.57823335654     Delta-E=       -0.000000023043 Rises=F Damp=F
 DIIS: error= 3.19D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57823335654     IErMin= 4 ErrMin= 3.19D-06
 ErrMax= 3.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-08 BMatP= 1.18D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.860D-03-0.110D+00 0.453D+00 0.656D+00
 Coeff:      0.860D-03-0.110D+00 0.453D+00 0.656D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.21D-06 MaxDP=6.56D-04 DE=-2.30D-08 OVMax= 1.79D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.22D-07    CP:  1.00D+00  1.10D+00  7.11D-01  7.13D-01
 E= -3055.57823337165     Delta-E=       -0.000000015105 Rises=F Damp=F
 DIIS: error= 6.30D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57823337165     IErMin= 5 ErrMin= 6.30D-07
 ErrMax= 6.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 7.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.596D-03-0.368D-01 0.107D+00 0.190D+00 0.739D+00
 Coeff:      0.596D-03-0.368D-01 0.107D+00 0.190D+00 0.739D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.21D-07 MaxDP=1.53D-04 DE=-1.51D-08 OVMax= 1.34D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.67D-07    CP:  1.00D+00  1.09D+00  7.08D-01  7.28D-01  9.02D-01
 E= -3055.57823337255     Delta-E=       -0.000000000905 Rises=F Damp=F
 DIIS: error= 6.16D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57823337255     IErMin= 6 ErrMin= 6.16D-07
 ErrMax= 6.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-10 BMatP= 1.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.695D-04 0.104D-01-0.645D-01-0.769D-01 0.345D+00 0.786D+00
 Coeff:      0.695D-04 0.104D-01-0.645D-01-0.769D-01 0.345D+00 0.786D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.55D-07 MaxDP=8.36D-05 DE=-9.05D-10 OVMax= 1.65D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.64D-07    CP:  1.00D+00  1.09D+00  7.11D-01  7.32D-01  9.66D-01
                    CP:  1.09D+00
 E= -3055.57823337349     Delta-E=       -0.000000000937 Rises=F Damp=F
 DIIS: error= 5.68D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57823337349     IErMin= 7 ErrMin= 5.68D-07
 ErrMax= 5.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-10 BMatP= 8.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-03 0.111D-01-0.391D-01-0.612D-01-0.923D-01 0.190D+00
 Coeff-Com:  0.992D+00
 Coeff:     -0.123D-03 0.111D-01-0.391D-01-0.612D-01-0.923D-01 0.190D+00
 Coeff:      0.992D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.07D-07 MaxDP=3.16D-05 DE=-9.37D-10 OVMax= 1.89D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.25D-07    CP:  1.00D+00  1.09D+00  7.11D-01  7.29D-01  1.08D+00
                    CP:  1.41D+00  1.26D+00
 E= -3055.57823337440     Delta-E=       -0.000000000905 Rises=F Damp=F
 DIIS: error= 4.99D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57823337440     IErMin= 8 ErrMin= 4.99D-07
 ErrMax= 4.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 4.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.617D-04-0.722D-02 0.474D-01 0.556D-01-0.274D+00-0.586D+00
 Coeff-Com:  0.501D-02 0.176D+01
 Coeff:     -0.617D-04-0.722D-02 0.474D-01 0.556D-01-0.274D+00-0.586D+00
 Coeff:      0.501D-02 0.176D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.38D-07 MaxDP=4.06D-05 DE=-9.05D-10 OVMax= 3.89D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.02D-07    CP:  1.00D+00  1.09D+00  7.08D-01  7.31D-01  1.12D+00
                    CP:  1.94D+00  2.46D+00  2.35D+00
 E= -3055.57823337567     Delta-E=       -0.000000001275 Rises=F Damp=F
 DIIS: error= 3.91D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57823337567     IErMin= 9 ErrMin= 3.91D-07
 ErrMax= 3.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-10 BMatP= 3.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-03-0.226D-01 0.954D-01 0.135D+00-0.816D-01-0.738D+00
 Coeff-Com: -0.153D+01 0.137D+01 0.176D+01
 Coeff:      0.138D-03-0.226D-01 0.954D-01 0.135D+00-0.816D-01-0.738D+00
 Coeff:     -0.153D+01 0.137D+01 0.176D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.14D-07 MaxDP=8.78D-05 DE=-1.28D-09 OVMax= 7.90D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.43D-07    CP:  1.00D+00  1.09D+00  7.30D-01  7.02D-01  1.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.41D+00
 E= -3055.57823337770     Delta-E=       -0.000000002035 Rises=F Damp=F
 DIIS: error= 1.78D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57823337770     IErMin=10 ErrMin= 1.78D-07
 ErrMax= 1.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-11 BMatP= 2.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-03-0.105D-01 0.354D-01 0.557D-01 0.762D-01-0.173D+00
 Coeff-Com: -0.952D+00 0.246D-01 0.109D+01 0.849D+00
 Coeff:      0.115D-03-0.105D-01 0.354D-01 0.557D-01 0.762D-01-0.173D+00
 Coeff:     -0.952D+00 0.246D-01 0.109D+01 0.849D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.96D-07 MaxDP=5.37D-05 DE=-2.03D-09 OVMax= 4.10D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.65D-07    CP:  1.00D+00  1.09D+00  7.29D-01  7.01D-01  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.43D+00  1.61D+00
 E= -3055.57823337831     Delta-E=       -0.000000000608 Rises=F Damp=F
 DIIS: error= 6.47D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57823337831     IErMin=11 ErrMin= 6.47D-08
 ErrMax= 6.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-11 BMatP= 9.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.587D-06 0.319D-02-0.169D-01-0.219D-01 0.554D-01 0.174D+00
 Coeff-Com:  0.126D+00-0.429D+00-0.167D+00 0.350D+00 0.925D+00
 Coeff:      0.587D-06 0.319D-02-0.169D-01-0.219D-01 0.554D-01 0.174D+00
 Coeff:      0.126D+00-0.429D+00-0.167D+00 0.350D+00 0.925D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.57D-07 MaxDP=2.60D-05 DE=-6.08D-10 OVMax= 1.42D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.43D-08    CP:  1.00D+00  1.09D+00  7.35D-01  6.93D-01  1.47D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.50D+00  1.86D+00
                    CP:  1.23D+00
 E= -3055.57823337810     Delta-E=        0.000000000211 Rises=F Damp=F
 DIIS: error= 3.52D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -3055.57823337831     IErMin=12 ErrMin= 3.52D-08
 ErrMax= 3.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-12 BMatP= 1.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-04 0.226D-02-0.952D-02-0.135D-01 0.921D-02 0.785D-01
 Coeff-Com:  0.150D+00-0.145D+00-0.183D+00 0.198D-01 0.315D+00 0.776D+00
 Coeff:     -0.127D-04 0.226D-02-0.952D-02-0.135D-01 0.921D-02 0.785D-01
 Coeff:      0.150D+00-0.145D+00-0.183D+00 0.198D-01 0.315D+00 0.776D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.71D-08 MaxDP=5.18D-06 DE= 2.11D-10 OVMax= 2.02D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.24D-08    CP:  1.00D+00  1.09D+00  7.36D-01  6.91D-01  1.47D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.53D+00  1.90D+00
                    CP:  1.29D+00  1.15D+00
 E= -3055.57823337813     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 3.23D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -3055.57823337831     IErMin=13 ErrMin= 3.23D-08
 ErrMax= 3.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-12 BMatP= 3.73D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.203D-05-0.634D-03 0.374D-02 0.466D-02-0.160D-01-0.409D-01
 Coeff-Com: -0.153D-01 0.108D+00 0.232D-01-0.106D+00-0.222D+00 0.107D+00
 Coeff-Com:  0.115D+01
 Coeff:     -0.203D-05-0.634D-03 0.374D-02 0.466D-02-0.160D-01-0.409D-01
 Coeff:     -0.153D-01 0.108D+00 0.232D-01-0.106D+00-0.222D+00 0.107D+00
 Coeff:      0.115D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.29D-08 MaxDP=6.90D-06 DE=-3.09D-11 OVMax= 1.28D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.00D-09    CP:  1.00D+00  1.09D+00  7.37D-01  6.89D-01  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.49D+00  1.93D+00
                    CP:  1.31D+00  1.37D+00  2.07D+00
 E= -3055.57823337809     Delta-E=        0.000000000043 Rises=F Damp=F
 DIIS: error= 2.88D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=11 EnMin= -3055.57823337831     IErMin=14 ErrMin= 2.88D-08
 ErrMax= 2.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 2.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.874D-05-0.142D-02 0.575D-02 0.814D-02-0.426D-02-0.458D-01
 Coeff-Com: -0.968D-01 0.789D-01 0.121D+00-0.353D-03-0.174D+00-0.552D+00
 Coeff-Com: -0.175D+00 0.184D+01
 Coeff:      0.874D-05-0.142D-02 0.575D-02 0.814D-02-0.426D-02-0.458D-01
 Coeff:     -0.968D-01 0.789D-01 0.121D+00-0.353D-03-0.174D+00-0.552D+00
 Coeff:     -0.175D+00 0.184D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.70D-08 MaxDP=1.11D-05 DE= 4.27D-11 OVMax= 2.01D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.14D-08    CP:  1.00D+00  1.09D+00  7.39D-01  6.86D-01  1.49D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.46D+00  1.96D+00
                    CP:  1.34D+00  1.71D+00  3.00D+00  2.74D+00
 E= -3055.57823337817     Delta-E=       -0.000000000076 Rises=F Damp=F
 DIIS: error= 2.07D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=11 EnMin= -3055.57823337831     IErMin=15 ErrMin= 2.07D-08
 ErrMax= 2.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-13 BMatP= 1.49D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.202D-05 0.832D-03-0.474D-02-0.604D-02 0.200D-01 0.527D-01
 Coeff-Com:  0.232D-01-0.141D+00-0.262D-01 0.121D+00 0.288D+00-0.125D+00
 Coeff-Com: -0.138D+01-0.645D-01 0.225D+01
 Coeff:      0.202D-05 0.832D-03-0.474D-02-0.604D-02 0.200D-01 0.527D-01
 Coeff:      0.232D-01-0.141D+00-0.262D-01 0.121D+00 0.288D+00-0.125D+00
 Coeff:     -0.138D+01-0.645D-01 0.225D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.82D-08 MaxDP=1.93D-05 DE=-7.64D-11 OVMax= 3.50D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.08D-08    CP:  1.00D+00  1.09D+00  7.44D-01  6.80D-01  1.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.40D+00  2.02D+00
                    CP:  1.39D+00  2.27D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3055.57823337813     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 9.35D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -3055.57823337831     IErMin=16 ErrMin= 9.35D-09
 ErrMax= 9.35D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-13 BMatP= 8.68D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.296D-05 0.961D-03-0.443D-02-0.599D-02 0.101D-01 0.415D-01
 Coeff-Com:  0.524D-01-0.958D-01-0.586D-01 0.447D-01 0.203D+00 0.182D+00
 Coeff-Com: -0.477D+00-0.829D+00 0.907D+00 0.103D+01
 Coeff:     -0.296D-05 0.961D-03-0.443D-02-0.599D-02 0.101D-01 0.415D-01
 Coeff:      0.524D-01-0.958D-01-0.586D-01 0.447D-01 0.203D+00 0.182D+00
 Coeff:     -0.477D+00-0.829D+00 0.907D+00 0.103D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.29D-08 MaxDP=9.41D-06 DE= 3.18D-11 OVMax= 1.71D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.13D-08    CP:  1.00D+00  1.09D+00  7.46D-01  6.77D-01  1.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.37D+00  2.05D+00
                    CP:  1.42D+00  2.55D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.71D+00
 E= -3055.57823337804     Delta-E=        0.000000000093 Rises=F Damp=F
 DIIS: error= 4.87D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=11 EnMin= -3055.57823337831     IErMin=17 ErrMin= 4.87D-09
 ErrMax= 4.87D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-14 BMatP= 2.44D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.875D-06 0.648D-04-0.169D-03-0.289D-03-0.106D-02 0.256D-04
 Coeff-Com:  0.713D-02 0.122D-02-0.525D-02-0.120D-01-0.736D-03 0.491D-01
 Coeff-Com:  0.119D+00-0.149D+00-0.161D+00 0.188D+00 0.964D+00
 Coeff:     -0.875D-06 0.648D-04-0.169D-03-0.289D-03-0.106D-02 0.256D-04
 Coeff:      0.713D-02 0.122D-02-0.525D-02-0.120D-01-0.736D-03 0.491D-01
 Coeff:      0.119D+00-0.149D+00-0.161D+00 0.188D+00 0.964D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.50D-09 MaxDP=2.33D-06 DE= 9.28D-11 OVMax= 3.27D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.03D-09    CP:  1.00D+00  1.09D+00  7.46D-01  6.77D-01  1.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.36D+00  2.06D+00
                    CP:  1.43D+00  2.61D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.86D+00  1.31D+00
 E= -3055.57823337819     Delta-E=       -0.000000000154 Rises=F Damp=F
 DIIS: error= 4.01D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=11 EnMin= -3055.57823337831     IErMin=18 ErrMin= 4.01D-09
 ErrMax= 4.01D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-14 BMatP= 5.64D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.644D-06-0.315D-03 0.151D-02 0.201D-02-0.416D-02-0.149D-01
 Coeff-Com: -0.150D-01 0.345D-01 0.191D-01-0.230D-01-0.721D-01-0.430D-01
 Coeff-Com:  0.231D+00 0.224D+00-0.405D+00-0.274D+00 0.475D+00 0.864D+00
 Coeff:      0.644D-06-0.315D-03 0.151D-02 0.201D-02-0.416D-02-0.149D-01
 Coeff:     -0.150D-01 0.345D-01 0.191D-01-0.230D-01-0.721D-01-0.430D-01
 Coeff:      0.231D+00 0.224D+00-0.405D+00-0.274D+00 0.475D+00 0.864D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.61D-09 MaxDP=9.63D-07 DE=-1.54D-10 OVMax= 1.80D-07

 Error on total polarization charges =  0.01209
 SCF Done:  E(UBHandHLYP) =  -3055.57823338     A.U. after   18 cycles
            NFock= 18  Conv=0.46D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.044862972542D+03 PE=-1.233884784720D+04 EE= 3.668477137952D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
 Leave Link  502 at Thu Sep  1 00:57:45 2022, MaxMem=  1073741824 cpu:      6386.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.15856935D+03


 **** Warning!!: The largest beta MO coefficient is  0.15735498D+03

 Leave Link  801 at Thu Sep  1 00:57:48 2022, MaxMem=  1073741824 cpu:         4.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Thu Sep  1 00:57:52 2022, MaxMem=  1073741824 cpu:        43.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Sep  1 00:58:06 2022, MaxMem=  1073741824 cpu:         3.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     229
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Sep  1 01:11:29 2022, MaxMem=  1073741824 cpu:     12733.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.52D+02 2.48D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.02D+01 5.21D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.92D-01 1.02D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.68D-03 5.59D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 3.41D-05 4.45D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 2.76D-07 3.41D-05.
    104 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 2.20D-09 2.63D-06.
     35 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 1.96D-11 2.64D-07.
      3 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 1.73D-13 2.46D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 3.76D-15 2.73D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 9.83D-15 6.96D-09.
      1 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 2.71D-16 1.10D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.49D-14
 Solved reduced A of dimension   923 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.43 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Sep  1 02:19:58 2022, MaxMem=  1073741824 cpu:     65091.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     229
 Leave Link  701 at Thu Sep  1 02:20:21 2022, MaxMem=  1073741824 cpu:       347.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Sep  1 02:20:21 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Sep  1 02:29:18 2022, MaxMem=  1073741824 cpu:      8543.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.15145995D+00 2.59002700D+00-1.18169789D+00
 Polarizability= 2.36565079D+02-6.74954064D+00 2.26435089D+02
                 3.08561756D+00 5.27405679D+00 1.86292621D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000002150    0.000000721    0.000005621
      2        6          -0.000000677    0.000001787   -0.000002472
      3        6           0.000000070   -0.000001013    0.000000268
      4        6           0.000001666   -0.000005179   -0.000002125
      5        6          -0.000002415   -0.000001995   -0.000006646
      6        7          -0.000001485    0.000001694   -0.000003410
      7        8           0.000002008    0.000000637    0.000007111
      8        8           0.000000629    0.000000698   -0.000000425
      9        1          -0.000000084   -0.000008557   -0.000004527
     10        1          -0.000001781   -0.000008341   -0.000005345
     11        1           0.000001335   -0.000004480    0.000002457
     12        1           0.000002731   -0.000008264    0.000003659
     13        1          -0.000000516    0.000003696   -0.000004114
     14        1          -0.000002147   -0.000001570   -0.000009286
     15        1          -0.000001588   -0.000000686   -0.000006321
     16        1          -0.000000334    0.000006408    0.000007716
     17        1           0.000004591   -0.000001990    0.000009101
     18        6          -0.000001653    0.000006333   -0.000000719
     19        6           0.000000059    0.000007203    0.000001923
     20        8          -0.000002348    0.000003716   -0.000007339
     21        8          -0.000002171    0.000008537   -0.000004489
     22        1          -0.000003397    0.000008509   -0.000007329
     23        7           0.000000104    0.000004049    0.000003283
     24        6           0.000003118   -0.000000176    0.000007035
     25        1           0.000002924    0.000007329    0.000005161
     26        6           0.000001598   -0.000001767    0.000004579
     27        1           0.000002273    0.000002414    0.000011502
     28        1           0.000001993   -0.000003148    0.000006613
     29        6           0.000001242    0.000004777    0.000004960
     30        1           0.000002953   -0.000002689    0.000009640
     31        1          -0.000000505   -0.000009131    0.000004039
     32        1           0.000001873    0.000005945    0.000009071
     33        1           0.000000526    0.000003966    0.000003557
     34        1          -0.000001079    0.000010339    0.000004436
     35       29          -0.000000109    0.000002487    0.000002245
     36       17          -0.000003516    0.000001225   -0.000009312
     37        8          -0.000002176   -0.000002884   -0.000004135
     38        8          -0.000000903   -0.000007569   -0.000007473
     39        1           0.000003330   -0.000002857   -0.000002906
     40        1          -0.000000165   -0.000006887   -0.000004907
     41        1          -0.000001120   -0.000010805   -0.000009281
     42        1          -0.000001344   -0.000008894   -0.000012073
     43        1          -0.000001363    0.000006411    0.000000658
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012073 RMS     0.000004879
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Sep  1 02:29:19 2022, MaxMem=  1073741824 cpu:        13.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000007632 RMS     0.000001925
 Search for a local minimum.
 Step number   7 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .19246D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.43D-07 DEPred=-3.85D-07 R= 3.73D-01
 Trust test= 3.73D-01 RLast= 1.26D-02 DXMaxT set to 2.12D-01
 ITU=  0  1 -1  1  1 -1  0
     Eigenvalues ---    0.00056   0.00102   0.00170   0.00200   0.00281
     Eigenvalues ---    0.00302   0.00413   0.00440   0.00458   0.00513
     Eigenvalues ---    0.00676   0.00837   0.01158   0.01247   0.01326
     Eigenvalues ---    0.01470   0.01500   0.01650   0.01729   0.01897
     Eigenvalues ---    0.01955   0.02008   0.02119   0.02298   0.02482
     Eigenvalues ---    0.02552   0.02739   0.03116   0.03387   0.03614
     Eigenvalues ---    0.03717   0.03824   0.04029   0.04113   0.04220
     Eigenvalues ---    0.04289   0.04387   0.04397   0.04502   0.04525
     Eigenvalues ---    0.04576   0.04746   0.04833   0.04924   0.04968
     Eigenvalues ---    0.05100   0.05130   0.05264   0.05592   0.05690
     Eigenvalues ---    0.05753   0.06353   0.06455   0.06475   0.06721
     Eigenvalues ---    0.06737   0.06838   0.06939   0.07187   0.07368
     Eigenvalues ---    0.07569   0.07808   0.08551   0.08784   0.09430
     Eigenvalues ---    0.09575   0.09916   0.10111   0.10375   0.10433
     Eigenvalues ---    0.10497   0.14207   0.15157   0.15428   0.15826
     Eigenvalues ---    0.16665   0.18407   0.22300   0.22331   0.23829
     Eigenvalues ---    0.23900   0.24762   0.25157   0.25329   0.25927
     Eigenvalues ---    0.26189   0.26893   0.28511   0.28818   0.29802
     Eigenvalues ---    0.30699   0.31250   0.31580   0.32291   0.33919
     Eigenvalues ---    0.35568   0.35980   0.36072   0.36076   0.36234
     Eigenvalues ---    0.36388   0.36751   0.36916   0.36959   0.37031
     Eigenvalues ---    0.37047   0.37137   0.37550   0.37615   0.40570
     Eigenvalues ---    0.46875   0.47355   0.49688   0.50446   0.51296
     Eigenvalues ---    0.55245   0.55266   0.55489   0.57598   0.57772
     Eigenvalues ---    0.74361   0.79666   0.97600
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4    3
 RFO step:  Lambda=-3.86316609D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  9.40D-05 SmlDif=  1.00D-05
 RMS Error=  0.1436908662D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.03375   -0.06176    0.06010   -0.03254    0.00045
 Iteration  1 RMS(Cart)=  0.00093876 RMS(Int)=  0.00000033
 Iteration  2 RMS(Cart)=  0.00000043 RMS(Int)=  0.00000019
 ITry= 1 IFail=0 DXMaxC= 5.96D-03 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85772   0.00000   0.00001  -0.00001   0.00000   2.85772
    R2        2.46478   0.00000   0.00001   0.00001   0.00003   2.46481
    R3        2.28222   0.00000  -0.00001   0.00000  -0.00001   2.28221
    R4        2.92757   0.00000  -0.00001   0.00000  -0.00001   2.92756
    R5        2.83078   0.00000   0.00002  -0.00002   0.00000   2.83078
    R6        2.04763   0.00000   0.00001  -0.00001   0.00000   2.04762
    R7        2.88620   0.00000  -0.00001   0.00000   0.00000   2.88619
    R8        2.04752   0.00000   0.00000   0.00000   0.00000   2.04752
    R9        2.04734   0.00000   0.00000   0.00000   0.00000   2.04734
   R10        2.86140   0.00000   0.00000   0.00000   0.00000   2.86140
   R11        2.04737   0.00000   0.00000   0.00000   0.00000   2.04737
   R12        2.05219   0.00000   0.00000   0.00000   0.00000   2.05219
   R13        2.84556   0.00000   0.00001  -0.00001   0.00001   2.84557
   R14        2.04331   0.00000   0.00000   0.00000   0.00000   2.04331
   R15        2.04533   0.00000   0.00000   0.00000   0.00000   2.04533
   R16        1.94275   0.00000   0.00000   0.00000   0.00000   1.94275
   R17        1.91610   0.00000   0.00000   0.00000   0.00000   1.91610
   R18        1.81541   0.00000   0.00000   0.00000   0.00000   1.81541
   R19        4.00872   0.00000   0.00040   0.00031   0.00071   4.00942
   R20        2.84164   0.00000  -0.00001   0.00001  -0.00001   2.84164
   R21        2.31064   0.00000   0.00000   0.00000  -0.00001   2.31063
   R22        2.45468   0.00000   0.00001   0.00000   0.00001   2.45469
   R23        2.80728   0.00000   0.00000   0.00000   0.00000   2.80728
   R24        2.90962   0.00000   0.00001   0.00001   0.00001   2.90963
   R25        2.05191   0.00000  -0.00001   0.00000  -0.00001   2.05191
   R26        3.83234   0.00000   0.00013   0.00010   0.00022   3.83256
   R27        1.82140   0.00000   0.00000   0.00000   0.00000   1.82140
   R28        2.83281   0.00000  -0.00001   0.00000  -0.00001   2.83279
   R29        1.90804   0.00000   0.00000   0.00000   0.00000   1.90805
   R30        3.82954  -0.00001   0.00002  -0.00003   0.00000   3.82953
   R31        2.86698   0.00000   0.00000   0.00000   0.00000   2.86698
   R32        2.05068   0.00000   0.00000   0.00000   0.00000   2.05068
   R33        2.04269   0.00000   0.00000   0.00000   0.00000   2.04269
   R34        2.88088   0.00000  -0.00001   0.00001   0.00000   2.88088
   R35        2.04836   0.00000   0.00000   0.00000   0.00000   2.04836
   R36        2.05445   0.00000   0.00001   0.00000   0.00001   2.05446
   R37        2.04978   0.00000   0.00000   0.00000   0.00000   2.04978
   R38        2.04664   0.00000   0.00000   0.00000   0.00000   2.04664
   R39        4.29348   0.00000  -0.00006  -0.00005  -0.00011   4.29337
   R40        4.08198   0.00000  -0.00029  -0.00012  -0.00042   4.08157
   R41        1.80724   0.00000   0.00000   0.00000   0.00000   1.80723
   R42        1.84517   0.00000   0.00001   0.00001   0.00002   1.84519
   R43        3.27321   0.00000  -0.00029  -0.00001  -0.00030   3.27291
   R44        1.80663   0.00000   0.00000   0.00000   0.00000   1.80663
   R45        1.81413   0.00000  -0.00001   0.00000  -0.00001   1.81411
    A1        2.05886   0.00000   0.00001  -0.00006  -0.00004   2.05882
    A2        2.12794  -0.00001  -0.00001   0.00005   0.00003   2.12798
    A3        2.09633   0.00001   0.00000   0.00001   0.00001   2.09634
    A4        1.98598   0.00000   0.00002   0.00000   0.00001   1.98599
    A5        1.90588   0.00000  -0.00003   0.00003   0.00000   1.90588
    A6        1.89235   0.00000  -0.00001  -0.00002  -0.00003   1.89233
    A7        1.83780   0.00000  -0.00001   0.00000   0.00000   1.83780
    A8        1.94575   0.00000   0.00002  -0.00001   0.00000   1.94576
    A9        1.89348   0.00000   0.00002   0.00000   0.00002   1.89350
   A10        1.82466   0.00000  -0.00001   0.00000  -0.00001   1.82465
   A11        1.89347   0.00000   0.00000   0.00000   0.00000   1.89348
   A12        1.95802   0.00000   0.00000   0.00000   0.00000   1.95803
   A13        1.93713   0.00000   0.00000  -0.00001   0.00000   1.93713
   A14        1.96506   0.00000   0.00000  -0.00001   0.00000   1.96506
   A15        1.88475   0.00000   0.00000   0.00001   0.00000   1.88475
   A16        1.80496   0.00000  -0.00001   0.00001   0.00000   1.80495
   A17        1.95456   0.00000   0.00000   0.00000   0.00000   1.95457
   A18        1.94224   0.00000   0.00000  -0.00001   0.00000   1.94224
   A19        1.94342   0.00000   0.00000   0.00000   0.00000   1.94342
   A20        1.92559   0.00000  -0.00002   0.00000  -0.00002   1.92558
   A21        1.89273   0.00000   0.00002  -0.00001   0.00001   1.89275
   A22        1.79493   0.00000   0.00001  -0.00001   0.00000   1.79494
   A23        2.01358   0.00000  -0.00001   0.00001  -0.00001   2.01358
   A24        1.96076   0.00000   0.00000   0.00000   0.00000   1.96076
   A25        1.89179   0.00000   0.00000   0.00000   0.00000   1.89179
   A26        1.87550   0.00000   0.00000   0.00000   0.00000   1.87550
   A27        1.91744   0.00000   0.00000   0.00000   0.00000   1.91743
   A28        1.88629   0.00000   0.00001   0.00000   0.00001   1.88631
   A29        1.92873   0.00000  -0.00001   0.00001  -0.00001   1.92873
   A30        1.94410   0.00000   0.00001   0.00000   0.00000   1.94410
   A31        1.90805   0.00000   0.00002  -0.00001   0.00000   1.90805
   A32        1.94877   0.00000  -0.00001   0.00000  -0.00001   1.94876
   A33        1.84801   0.00000  -0.00001   0.00001   0.00000   1.84800
   A34        2.00370  -0.00001   0.00000  -0.00002  -0.00002   2.00368
   A35        2.14213   0.00000   0.00001   0.00000   0.00001   2.14214
   A36        2.00073   0.00000  -0.00002  -0.00001  -0.00003   2.00069
   A37        2.14018   0.00000   0.00001   0.00001   0.00002   2.14020
   A38        1.89699   0.00000   0.00001   0.00001   0.00002   1.89701
   A39        1.98323   0.00000   0.00000   0.00000   0.00000   1.98323
   A40        1.85389   0.00000  -0.00001   0.00000  -0.00001   1.85388
   A41        1.85614   0.00000   0.00000   0.00000   0.00001   1.85614
   A42        1.93231   0.00000   0.00001   0.00000   0.00001   1.93232
   A43        1.94191   0.00000  -0.00002  -0.00001  -0.00002   1.94188
   A44        1.99279   0.00000  -0.00001  -0.00002  -0.00003   1.99276
   A45        1.93916   0.00000   0.00000   0.00001   0.00001   1.93916
   A46        1.88371   0.00000  -0.00002   0.00000  -0.00002   1.88369
   A47        1.90317   0.00000   0.00001   0.00001   0.00002   1.90319
   A48        1.95303   0.00000   0.00003   0.00002   0.00004   1.95307
   A49        1.89846   0.00000   0.00001   0.00000   0.00001   1.89847
   A50        2.01433   0.00000  -0.00001   0.00001   0.00000   2.01433
   A51        1.80743   0.00000  -0.00001  -0.00004  -0.00005   1.80738
   A52        1.81869   0.00000  -0.00003   0.00000  -0.00003   1.81866
   A53        1.89881   0.00000   0.00001   0.00000   0.00001   1.89882
   A54        1.91530   0.00000   0.00000  -0.00001  -0.00001   1.91529
   A55        1.93414   0.00000  -0.00002  -0.00001  -0.00002   1.93412
   A56        1.98923   0.00000   0.00002   0.00000   0.00002   1.98925
   A57        1.90457   0.00000   0.00002   0.00000   0.00002   1.90459
   A58        1.79842   0.00000  -0.00002   0.00000  -0.00002   1.79841
   A59        1.94989   0.00000   0.00001  -0.00001   0.00000   1.94989
   A60        1.93479   0.00000   0.00002   0.00001   0.00003   1.93482
   A61        1.96329   0.00000   0.00001  -0.00001   0.00000   1.96329
   A62        1.93641   0.00000  -0.00001   0.00001   0.00000   1.93640
   A63        1.88149   0.00000   0.00001  -0.00001   0.00000   1.88149
   A64        1.80572   0.00000  -0.00001   0.00002   0.00001   1.80573
   A65        1.89470   0.00000   0.00000   0.00000   0.00000   1.89470
   A66        1.95867   0.00000   0.00000  -0.00001   0.00000   1.95866
   A67        1.92843   0.00000   0.00000   0.00000   0.00000   1.92842
   A68        1.98900   0.00000   0.00001  -0.00001   0.00000   1.98900
   A69        1.88531   0.00000  -0.00001   0.00000  -0.00001   1.88531
   A70        1.53154   0.00000  -0.00011  -0.00015  -0.00026   1.53129
   A71        1.56820   0.00000  -0.00003   0.00006   0.00002   1.56822
   A72        1.57792  -0.00001  -0.00017  -0.00001  -0.00018   1.57774
   A73        1.43695   0.00000  -0.00002   0.00000  -0.00003   1.43692
   A74        1.66864   0.00000  -0.00001   0.00000  -0.00001   1.66863
   A75        1.79627   0.00001   0.00086   0.00031   0.00116   1.79743
   A76        2.80467   0.00000   0.00022   0.00003   0.00025   2.80492
   A77        1.74865  -0.00001  -0.00011  -0.00002  -0.00013   1.74852
   A78        1.72750   0.00000  -0.00014  -0.00003  -0.00016   1.72733
   A79        2.04581   0.00000   0.00005  -0.00005   0.00000   2.04581
   A80        1.94427   0.00000   0.00003   0.00002   0.00006   1.94432
   A81        1.86048   0.00000   0.00003  -0.00001   0.00002   1.86051
   A82        2.09397   0.00000   0.00007  -0.00003   0.00003   2.09400
   A83        1.77596   0.00000   0.00040  -0.00004   0.00036   1.77632
   A84        1.86649   0.00000   0.00003  -0.00001   0.00002   1.86651
   A85        3.16080  -0.00001   0.00013   0.00007   0.00019   3.16099
   A86        2.96849   0.00000  -0.00013  -0.00015  -0.00028   2.96821
   A87        3.01753   0.00000   0.00012   0.00004   0.00017   3.01770
   A88        3.08828   0.00000   0.00007   0.00039   0.00046   3.08873
   A89        2.93495   0.00000  -0.00069  -0.00028  -0.00097   2.93398
   A90        3.30858   0.00000  -0.00024  -0.00002  -0.00026   3.30831
    D1        1.21342   0.00000  -0.00018   0.00019   0.00001   1.21343
    D2       -3.02230   0.00000  -0.00020   0.00021   0.00001  -3.02229
    D3       -0.96230   0.00000  -0.00021   0.00023   0.00002  -0.96228
    D4       -1.91712   0.00000  -0.00020   0.00020   0.00000  -1.91712
    D5        0.13034   0.00000  -0.00022   0.00022   0.00000   0.13034
    D6        2.19034   0.00000  -0.00022   0.00023   0.00001   2.19035
    D7        0.04002   0.00000   0.00000  -0.00001  -0.00001   0.04001
    D8       -3.11241   0.00000   0.00001  -0.00001   0.00000  -3.11241
    D9       -2.74582   0.00000   0.00000  -0.00003  -0.00003  -2.74584
   D10        0.06081   0.00000   0.00024   0.00002   0.00026   0.06107
   D11        1.78827   0.00000   0.00010   0.00000   0.00010   1.78837
   D12        0.42088   0.00000  -0.00012  -0.00024  -0.00036   0.42052
   D13       -3.05568   0.00000   0.00011  -0.00019  -0.00007  -3.05575
   D14       -1.32822   0.00000  -0.00003  -0.00021  -0.00024  -1.32846
   D15        1.81806   0.00000  -0.00021   0.00011  -0.00010   1.81796
   D16       -2.39715   0.00000  -0.00021   0.00010  -0.00010  -2.39725
   D17       -0.31653   0.00000  -0.00021   0.00011  -0.00009  -0.31662
   D18       -0.26846   0.00000  -0.00017   0.00007  -0.00010  -0.26856
   D19        1.79952   0.00000  -0.00017   0.00007  -0.00010   1.79942
   D20       -2.40304   0.00000  -0.00017   0.00008  -0.00009  -2.40314
   D21       -2.31834   0.00000  -0.00019   0.00007  -0.00012  -2.31846
   D22       -0.25036   0.00000  -0.00020   0.00007  -0.00013  -0.25049
   D23        1.83026   0.00000  -0.00019   0.00008  -0.00012   1.83014
   D24       -2.30512   0.00000   0.00018  -0.00008   0.00010  -2.30502
   D25       -0.21796   0.00000   0.00020  -0.00010   0.00011  -0.21786
   D26        1.83118   0.00000   0.00018  -0.00008   0.00010   1.83127
   D27       -0.16619   0.00000   0.00018  -0.00007   0.00011  -0.16608
   D28        1.92096   0.00000   0.00020  -0.00008   0.00011   1.92108
   D29       -2.31308   0.00000   0.00018  -0.00007   0.00011  -2.31298
   D30        1.91877   0.00000   0.00020  -0.00008   0.00012   1.91889
   D31       -2.27726   0.00000   0.00022  -0.00009   0.00013  -2.27713
   D32       -0.22812   0.00000   0.00020  -0.00008   0.00012  -0.22800
   D33        0.59858   0.00000   0.00010  -0.00005   0.00005   0.59864
   D34        2.69292   0.00000   0.00010  -0.00004   0.00006   2.69297
   D35       -1.46854   0.00000   0.00013  -0.00005   0.00008  -1.46847
   D36       -1.43947   0.00000   0.00010  -0.00005   0.00006  -1.43941
   D37        0.65487   0.00000   0.00010  -0.00004   0.00006   0.65493
   D38        2.77660   0.00000   0.00013  -0.00005   0.00008   2.77667
   D39        2.72856   0.00000   0.00010  -0.00005   0.00006   2.72861
   D40       -1.46029   0.00000   0.00010  -0.00004   0.00006  -1.46023
   D41        0.66143   0.00000   0.00013  -0.00005   0.00008   0.66151
   D42       -0.69577   0.00000   0.00001   0.00001   0.00001  -0.69576
   D43       -2.75160   0.00000   0.00001   0.00001   0.00001  -2.75159
   D44        1.31551   0.00000   0.00001   0.00001   0.00002   1.31553
   D45       -2.79771   0.00000   0.00001   0.00000   0.00001  -2.79770
   D46        1.42964   0.00000   0.00001   0.00000   0.00001   1.42965
   D47       -0.78643   0.00000   0.00001   0.00000   0.00001  -0.78641
   D48        1.38287   0.00000   0.00000   0.00000   0.00000   1.38287
   D49       -0.67296   0.00000   0.00000   0.00000   0.00000  -0.67296
   D50       -2.88903   0.00000   0.00000   0.00001   0.00001  -2.88902
   D51        0.53867   0.00000  -0.00012   0.00004  -0.00008   0.53860
   D52       -1.56149   0.00000  -0.00012   0.00004  -0.00008  -1.56156
   D53        2.68272   0.00000  -0.00011   0.00004  -0.00007   2.68265
   D54        2.67860   0.00000  -0.00013   0.00005  -0.00008   2.67852
   D55        0.57844   0.00000  -0.00013   0.00004  -0.00008   0.57836
   D56       -1.46054   0.00000  -0.00012   0.00004  -0.00007  -1.46061
   D57       -1.53327   0.00000  -0.00013   0.00004  -0.00008  -1.53335
   D58        2.64976   0.00000  -0.00013   0.00004  -0.00008   2.64968
   D59        0.61078   0.00000  -0.00012   0.00004  -0.00008   0.61071
   D60       -0.05569   0.00000   0.00008   0.00003   0.00011  -0.05558
   D61       -2.11845   0.00000   0.00007   0.00002   0.00009  -2.11836
   D62        2.02406   0.00000   0.00010   0.00003   0.00013   2.02419
   D63        3.10404   0.00000   0.00011   0.00003   0.00014   3.10418
   D64        1.04128   0.00000   0.00010   0.00002   0.00012   1.04140
   D65       -1.09940   0.00000   0.00012   0.00003   0.00016  -1.09924
   D66        0.00600   0.00000   0.00008   0.00004   0.00012   0.00612
   D67        3.12802   0.00000   0.00006   0.00003   0.00009   3.12811
   D68        3.12257   0.00000   0.00000   0.00000   0.00000   3.12257
   D69       -0.00091   0.00000   0.00002   0.00000   0.00003  -0.00088
   D70       -2.15977   0.00000  -0.00019  -0.00010  -0.00029  -2.16006
   D71        2.06386   0.00000  -0.00020  -0.00010  -0.00030   2.06356
   D72        0.07492   0.00000  -0.00020  -0.00007  -0.00028   0.07464
   D73       -0.01828   0.00000  -0.00018  -0.00009  -0.00028  -0.01856
   D74       -2.07783   0.00000  -0.00019  -0.00010  -0.00029  -2.07812
   D75        2.21641   0.00000  -0.00019  -0.00007  -0.00026   2.21615
   D76        2.09349   0.00000  -0.00020  -0.00010  -0.00030   2.09319
   D77        0.03393   0.00000  -0.00020  -0.00010  -0.00031   0.03363
   D78       -1.95501   0.00000  -0.00021  -0.00007  -0.00028  -1.95529
   D79        1.69892   0.00000   0.00011   0.00011   0.00021   1.69913
   D80       -2.53543   0.00000   0.00010   0.00012   0.00022  -2.53521
   D81       -0.45291   0.00000   0.00010   0.00011   0.00021  -0.45270
   D82       -0.38724   0.00000   0.00009   0.00009   0.00019  -0.38706
   D83        1.66159   0.00000   0.00009   0.00010   0.00019   1.66178
   D84       -2.53907   0.00000   0.00008   0.00010   0.00018  -2.53889
   D85       -2.49284   0.00000   0.00008   0.00010   0.00018  -2.49266
   D86       -0.44400   0.00000   0.00008   0.00011   0.00019  -0.44382
   D87        1.63852   0.00000   0.00008   0.00010   0.00018   1.63869
   D88        0.03176   0.00000  -0.00016  -0.00006  -0.00022   0.03154
   D89       -2.77254   0.00000  -0.00038  -0.00010  -0.00048  -2.77302
   D90        1.75541  -0.00001  -0.00036  -0.00011  -0.00048   1.75494
   D91        0.42028   0.00000   0.00020   0.00005   0.00026   0.42054
   D92       -1.64365   0.00000   0.00023   0.00006   0.00029  -1.64336
   D93        2.55691   0.00000   0.00021   0.00006   0.00027   2.55718
   D94        2.48285   0.00000   0.00021   0.00006   0.00028   2.48313
   D95        0.41893   0.00000   0.00024   0.00007   0.00031   0.41924
   D96       -1.66370   0.00000   0.00021   0.00007   0.00028  -1.66341
   D97       -1.77879   0.00000   0.00019   0.00003   0.00022  -1.77857
   D98        2.44047   0.00000   0.00022   0.00003   0.00025   2.44072
   D99        0.35784   0.00000   0.00020   0.00003   0.00023   0.35807
   D100       2.87469   0.00000  -0.00049  -0.00020  -0.00069   2.87399
   D101      -0.06026   0.00000   0.00020   0.00007   0.00027  -0.05999
   D102       1.42417   0.00000   0.00001   0.00006   0.00007   1.42424
   D103      -1.83752  -0.00001  -0.00068  -0.00024  -0.00092  -1.83844
   D104      -1.24534   0.00000  -0.00051  -0.00018  -0.00069  -1.24603
   D105       2.10289   0.00000   0.00019   0.00009   0.00028   2.10317
   D106      -2.69586   0.00000  -0.00001   0.00008   0.00008  -2.69578
   D107       0.32564  -0.00001  -0.00070  -0.00022  -0.00092   0.32472
   D108       0.82737   0.00000  -0.00051  -0.00020  -0.00071   0.82665
   D109      -2.10759   0.00000   0.00018   0.00008   0.00026  -2.10733
   D110      -0.62315   0.00000  -0.00001   0.00007   0.00006  -0.62309
   D111       2.39835  -0.00001  -0.00070  -0.00024  -0.00094   2.39741
   D112      -0.65595   0.00000  -0.00015   0.00001  -0.00014  -0.65609
   D113      -2.76765   0.00000  -0.00014   0.00002  -0.00012  -2.76777
   D114       1.41660   0.00000  -0.00016   0.00002  -0.00014   1.41646
   D115       1.38359   0.00000  -0.00015   0.00001  -0.00015   1.38344
   D116      -0.72811   0.00000  -0.00015   0.00002  -0.00013  -0.72824
   D117      -2.82704   0.00000  -0.00017   0.00002  -0.00015  -2.82719
   D118      -2.74323   0.00000  -0.00013   0.00001  -0.00012  -2.74335
   D119       1.42825   0.00000  -0.00013   0.00002  -0.00011   1.42815
   D120      -0.67068   0.00000  -0.00015   0.00002  -0.00012  -0.67080
   D121       0.63882   0.00000   0.00003  -0.00006  -0.00003   0.63879
   D122      -1.38625   0.00000   0.00003  -0.00007  -0.00004  -1.38628
   D123       2.77052   0.00000   0.00004  -0.00007  -0.00003   2.77049
   D124       2.74136   0.00000   0.00003  -0.00007  -0.00004   2.74132
   D125       0.71630   0.00000   0.00003  -0.00008  -0.00005   0.71625
   D126      -1.41013   0.00000   0.00003  -0.00007  -0.00004  -1.41017
   D127      -1.43261   0.00000   0.00003  -0.00008  -0.00005  -1.43266
   D128       2.82551   0.00000   0.00003  -0.00009  -0.00006   2.82546
   D129       0.69909   0.00000   0.00004  -0.00008  -0.00005   0.69904
   D130       2.91078   0.00000   0.00033   0.00000   0.00033   2.91111
   D131      -1.22340   0.00000   0.00045  -0.00004   0.00041  -1.22299
   D132      -0.09417   0.00000   0.00039   0.00011   0.00050  -0.09367
   D133       2.05484   0.00000   0.00050   0.00008   0.00057   2.05541
   D134       1.37859   0.00000   0.00048   0.00015   0.00062   1.37921
   D135      -2.75559   0.00000   0.00059   0.00012   0.00070  -2.75489
   D136      -1.80311   0.00000   0.00027   0.00005   0.00033  -1.80279
   D137       0.34589   0.00000   0.00038   0.00002   0.00040   0.34630
   D138      -2.53332   0.00000  -0.00166   0.00020  -0.00146  -2.53478
   D139      -0.50092   0.00000  -0.00116   0.00012  -0.00103  -0.50195
   D140      -0.31887   0.00000  -0.00148   0.00014  -0.00135  -0.32021
   D141       1.71353   0.00000  -0.00098   0.00006  -0.00091   1.71262
         Item               Value     Threshold  Converged?
 Maximum Force            0.000008     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.005963     0.001800     NO 
 RMS     Displacement     0.000939     0.001200     YES
 Predicted change in Energy=-2.645505D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Sep  1 02:29:27 2022, MaxMem=  1073741824 cpu:       101.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.820543    1.640254   -0.474360
      2          6           0        3.224440    1.242624   -0.871652
      3          6           0        4.250455    1.332269    0.285615
      4          6           0        4.481961   -0.117637    0.706146
      5          6           0        4.372288   -0.882857   -0.595840
      6          7           0        3.228652   -0.194840   -1.293118
      7          8           0        1.593294    2.896444   -0.206781
      8          8           0        0.927284    0.831777   -0.390830
      9          1           0        5.453603   -0.256778    1.164791
     10          1           0        3.720992   -0.451576    1.405248
     11          1           0        5.162039    1.775677   -0.096975
     12          1           0        3.894398    1.950323    1.101092
     13          1           0        2.345655   -0.650237   -1.028863
     14          1           0        4.130312   -1.932114   -0.497556
     15          1           0        5.250165   -0.764637   -1.217788
     16          1           0        3.525905    1.849513   -1.717169
     17          1           0        2.350474    3.476373   -0.321894
     18          6           0       -3.395444   -0.866071   -0.675402
     19          6           0       -3.324856    0.632951   -0.771066
     20          8           0       -2.416949   -1.560397   -0.439752
     21          8           0       -4.575653   -1.366902   -0.884182
     22          1           0       -4.559429   -2.328939   -0.827496
     23          7           0       -1.937921    1.065027   -0.460291
     24          6           0       -2.002400    2.042037    0.674805
     25          1           0       -1.549002    1.530136   -1.267694
     26          6           0       -3.301616    1.705471    1.382251
     27          1           0       -2.033663    3.047958    0.268916
     28          1           0       -1.124127    1.938057    1.296305
     29          6           0       -4.240044    1.359160    0.231811
     30          1           0       -3.662571    2.537711    1.975571
     31          1           0       -3.171355    0.855145    2.047023
     32          1           0       -4.616732    2.262402   -0.235977
     33          1           0       -5.089342    0.753915    0.523933
     34          1           0       -3.585048    0.884110   -1.794897
     35         29           0       -0.699253   -0.514036   -0.179271
     36         17           0        0.690856   -2.254940   -0.624938
     37          8           0       -0.487624   -0.455675    1.969415
     38          8           0        1.815540   -1.778682    2.426050
     39          1           0       -1.203217   -0.819148    2.489427
     40          1           0        0.326681   -0.909619    2.259696
     41          1           0        1.963474   -2.330491    3.192606
     42          1           0        1.788853   -2.360858    1.663202
     43          1           0        3.296411   -0.284536   -2.300826
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512242   0.000000
     3  C    2.564544   1.549197   0.000000
     4  C    3.401017   2.433335   1.527307   0.000000
     5  C    3.590577   2.431316   2.387171   1.514185   0.000000
     6  N    2.453712   1.497983   2.422507   2.360890   1.505811
     7  O    1.304321   2.416156   3.122436   4.273467   4.707153
     8  O    1.207694   2.382626   3.428051   3.839332   3.853576
     9  H    4.414144   3.371124   2.178436   1.083422   2.158944
    10  H    3.394169   2.881172   2.171638   1.085971   2.148149
    11  H    3.365465   2.153732   1.083500   2.166137   2.817868
    12  H    2.622797   2.200319   1.083407   2.185789   3.336895
    13  H    2.414449   2.092821   3.047367   2.803163   2.085392
    14  H    4.254102   3.322577   3.359165   2.205648   1.081274
    15  H    4.254232   2.872711   2.767066   2.170316   1.082342
    16  H    2.120524   1.083556   2.191725   3.264380   3.072391
    17  H    1.917135   2.460830   2.928511   4.303140   4.813072
    18  C    5.790389   6.950393   8.013490   8.032580   7.768157
    19  C    5.251460   6.578381   7.680557   7.980723   7.846936
    20  O    5.310528   6.314169   7.303968   7.140701   6.824746
    21  O    7.079708   8.225037   9.303447   9.280635   8.965661
    22  H    7.522183   8.564264   9.605077   9.433379   9.050987
    23  N    3.802255   5.181769   6.238894   6.631302   6.605404
    24  C    4.012095   5.509123   6.305032   6.834626   7.127845
    25  H    3.463429   4.798464   6.007131   6.556197   6.429276
    26  C    5.448649   6.919805   7.640397   8.022775   8.336731
    27  H    4.170012   5.675189   6.514139   7.257102   7.565402
    28  H    3.448916   4.908533   5.502236   6.000199   6.461295
    29  C    6.108061   7.546504   8.490712   8.858854   8.937779
    30  H    6.072243   7.564050   8.180772   8.660007   9.103373
    31  H    5.647373   7.040952   7.642871   7.830550   8.179971
    32  H    6.471662   7.932717   8.931081   9.451899   9.530196
    33  H    7.037663   8.444256   9.360721   9.612630   9.667231
    34  H    5.615691   6.881136   8.119389   8.505019   8.238877
    35  Cu   3.328275   4.354378   5.303261   5.271251   5.101969
    36  Cl   4.058497   4.325837   5.134970   4.551080   3.928918
    37  O    3.961387   4.973459   5.336789   5.138764   5.511965
    38  O    4.483472   4.689150   4.493138   3.581473   4.058482
    39  H    4.896511   5.928904   6.263220   5.999455   6.372534
    40  H    4.025982   4.778545   4.931436   4.506341   4.951943
    41  H    5.406836   5.556562   5.205448   4.173965   4.717028
    42  H    4.536416   4.633733   4.647194   3.633295   3.736562
    43  H    3.036278   2.092830   3.195925   3.236551   2.102968
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.662043   0.000000
     8  O    2.676632   2.177221   0.000000
     9  H    3.315955   5.169720   4.908408   0.000000
    10  H    2.754903   4.281936   3.560575   1.760030   0.000000
    11  H    3.008601   3.742208   4.348614   2.409967   3.048598
    12  H    3.282862   2.810829   3.504389   2.703049   2.427283
    13  H    1.028057   3.717635   2.148307   3.824431   2.802840
    14  H    2.112825   5.462232   4.232005   2.705781   2.445444
    15  H    2.101632   5.272415   4.681847   2.444585   3.052327
    16  H    2.108923   2.666893   3.089949   4.056867   3.883627
    17  H    3.897727   0.960672   3.004016   5.077013   4.504456
    18  C    6.686612   6.266070   4.652918   9.058873   7.425939
    19  C    6.626179   5.443346   4.273735   9.033300   7.453625
    20  O    5.870758   5.999980   4.112030   8.137541   6.504447
    21  O    7.902414   7.529335   5.946419  10.296438   8.655266
    22  H    8.088596   8.096042   6.347032  10.417478   8.779237
    23  N    5.382783   3.985955   2.875523   7.682622   6.148465
    24  C    6.019987   3.799502   3.344153   7.817711   6.285608
    25  H    5.079584   3.586970   2.718196   7.625386   6.232547
    26  C    7.308433   5.282384   4.668057   8.975052   7.346455
    27  H    6.375551   3.661156   3.756852   8.233044   6.830377
    28  H    5.495548   3.249946   2.877250   6.935497   5.403461
    29  C    7.779572   6.048424   5.231357   9.871600   8.248261
    30  H    8.101860   5.702234   5.438460   9.569282   7.986120
    31  H    7.295143   5.652293   4.768912   8.740973   7.044420
    32  H    8.288887   6.242378   5.727721  10.474734   8.920591
    33  H    8.566846   7.055636   6.086267  10.610650   8.935990
    34  H    6.916822   5.778133   4.726022   9.579070   8.087225
    35  Cu   4.095239   4.109489   2.121696   6.303200   4.696081
    36  Cl   3.336298   5.246523   3.104597   5.466218   4.068845
    37  O    4.952057   4.505857   3.038133   5.998762   4.246263
    38  O    4.282249   5.370102   3.941866   4.140346   2.536532
    39  H    5.859938   5.375466   3.944677   6.810592   5.055531
    40  H    4.642718   4.708920   3.227766   5.283024   3.530047
    41  H    5.126734   6.246096   4.890260   4.537986   3.132705
    42  H    3.937574   5.583395   3.892848   4.255110   2.728563
    43  H    1.013958   4.171842   3.241450   4.082248   3.734053
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.752935   0.000000
    13  H    3.832166   3.701112   0.000000
    14  H    3.869450   4.205312   2.260641   0.000000
    15  H    2.777982   3.819204   2.912895   1.770822   0.000000
    16  H    2.303782   2.844037   2.848772   4.019138   3.171157
    17  H    3.293608   2.595654   4.186734   5.696527   5.215075
    18  C    8.974627   8.014350   5.756017   7.602965   8.663199
    19  C    8.589972   7.573512   5.819599   7.888846   8.699644
    20  O    8.287820   7.384610   4.884449   6.558059   7.747465
    21  O   10.262463   9.310588   6.959816   8.732856   9.849910
    22  H   10.577734   9.669473   7.109062   8.705051   9.941202
    23  N    7.144681   6.102263   4.649132   6.768138   7.455874
    24  C    7.210810   5.912897   5.390399   7.401247   8.003688
    25  H    6.816813   5.951328   4.469834   6.695886   7.176151
    26  C    8.592235   7.205666   6.576815   8.485237   9.273327
    27  H    7.316468   6.085986   5.877015   7.961356   8.354659
    28  H    6.440767   5.022335   4.913762   6.767960   7.365923
    29  C    9.417046   8.202089   6.999886   9.023708   9.832391
    30  H    9.096697   7.630041   7.435618   9.317978  10.026960
    31  H    8.653876   7.212425   6.493431   8.219370   9.176312
    32  H    9.791863   8.621165   7.588608   9.704286  10.367380
    33  H   10.320869   9.081415   7.724118   9.657132  10.594574
    34  H    8.954851   8.091086   6.173675   8.315106   9.006243
    35  Cu   6.293195   5.367870   3.164147   5.043506   6.044576
    36  Cl   6.042855   5.561124   2.340211   3.456920   4.833195
    37  O    6.416198   5.073946   4.129769   5.439774   6.570840
    38  O    5.495288   4.470195   3.672987   3.732181   5.109060
    39  H    7.344323   5.965159   5.000139   6.213476   7.442618
    40  H    6.012105   4.717015   3.867577   4.807862   6.029479
    41  H    6.157336   5.140843   4.559618   4.297811   5.718900
    42  H    5.620279   4.830690   3.237818   3.214829   4.777940
    43  H    3.547112   4.114029   1.629590   2.581024   2.284868
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.444403   0.000000
    18  C    7.507645   7.210920   0.000000
    19  C    7.021970   6.363661   1.503729   0.000000
    20  O    6.969705   6.936229   1.222731   2.396840   0.000000
    21  O    8.756394   8.470225   1.298966   2.361503   2.212456
    22  H    9.144593   9.039028   1.875626   3.209383   2.308943
    23  N    5.661144   4.921796   2.428947   1.485550   2.668847
    24  C    6.026670   4.690228   3.495815   2.413495   3.793629
    25  H    5.104773   4.459629   3.082526   2.050668   3.315150
    26  C    7.499479   6.163304   3.294780   2.405746   3.842945
    27  H    6.024085   4.444463   4.250390   2.929335   4.678254
    28  H    5.541810   4.130113   4.112134   3.289458   4.113935
    29  C    8.021778   6.944358   2.547163   1.539711   3.506920
    30  H    8.110742   6.505086   4.322586   3.359491   4.917301
    31  H    7.746690   6.555395   3.228684   2.831000   3.547960
    32  H    8.286552   7.072698   3.387032   2.147178   4.415242
    33  H    8.969133   7.967312   2.632879   2.192046   3.664207
    34  H    7.176607   6.642288   2.086229   1.085823   3.029272
    35  Cu   5.079710   5.024394   2.763968   2.925678   2.028103
    36  Cl   5.106564   5.974455   4.316173   4.948455   3.189849
    37  O    5.917195   5.363385   3.952075   4.092094   3.278230
    38  O    5.766750   5.954238   6.132391   6.516225   5.116095
    39  H    6.868900   6.243697   3.850222   4.152200   3.256176
    40  H    5.802007   5.476976   4.740349   4.989866   3.903593
    41  H    6.634720   6.798613   6.769343   7.242867   5.742401
    42  H    5.671991   6.191065   5.880510   6.406136   4.769898
    43  H    2.224295   4.353781   6.910941   6.857341   6.142793
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.963842   0.000000
    23  N    3.612698   4.304200   0.000000
    24  C    4.546750   5.282114   1.499049   0.000000
    25  H    4.207199   4.914153   1.009695   2.059347   0.000000
    26  C    4.024844   4.768809   2.380083   1.517142   3.181919
    27  H    5.223250   6.040913   2.114929   1.085173   2.213560
    28  H    5.252647   5.875294   2.123692   1.080942   2.630780
    29  C    2.964707   3.850482   2.421835   2.381096   3.085361
    30  H    4.925231   5.687338   3.328159   2.166531   4.000144
    31  H    3.937195   4.508658   2.802148   2.158275   3.751665
    32  H    3.686964   4.629642   2.942796   2.777196   3.318376
    33  H    2.597022   3.407514   3.316164   3.348318   4.043075
    34  H    2.622547   3.494132   2.127659   3.153569   2.200177
    35  Cu   4.031222   4.314513   2.026502   2.993517   2.466855
    36  Cl   5.347143   5.254711   4.237895   5.235166   4.444873
    37  O    5.068070   5.283126   3.212377   3.195173   3.943202
    38  O    7.209337   7.178340   5.523234   5.678152   5.992676
    39  H    4.801520   4.954352   3.576415   3.481082   4.444622
    40  H    5.841742   5.951411   4.052897   4.080290   4.681140
    41  H    7.765879   7.662211   6.331989   6.417669   6.865581
    42  H    6.927052   6.819478   5.489514   5.893727   5.905190
    43  H    8.071418   8.250121   5.710265   6.507282   5.276214
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.156268   0.000000
    28  H    2.191561   1.764841   0.000000
    29  C    1.524498   2.778765   3.343233   0.000000
    30  H    1.083947   2.413787   2.695308   2.182466   0.000000
    31  H    1.087172   3.043754   2.434629   2.165900   1.754259
    32  H    2.158325   2.746682   3.827712   1.084696   2.424286
    33  H    2.199576   3.829471   4.209713   1.083035   2.706447
    34  H    3.293819   3.368733   4.089311   2.182255   4.117869
    35  Cu   3.759901   3.830055   2.893199   4.026791   4.768412
    36  Cl   5.971055   6.028491   4.956466   6.173290   6.977426
    37  O    3.596369   4.190153   2.566743   4.515922   4.363564
    38  O    6.278067   6.539575   4.871562   7.164554   6.988840
    39  H    3.464509   4.535948   3.005325   4.366255   4.192967
    40  H    4.557756   5.019646   3.337997   5.487682   5.280051
    41  H    6.876594   7.311141   5.599084   7.801504   7.538763
    42  H    6.521261   6.768379   5.205837   7.227380   7.335638
    43  H    7.814035   6.791081   6.117224   8.118752   8.641764
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.046568   0.000000
    33  H    2.451270   1.753955   0.000000
    34  H    3.864238   2.322562   2.767097   0.000000
    35  Cu   3.597545   4.801923   4.623318   3.590664   0.000000
    36  Cl   5.632822   6.980556   6.616933   5.431923   2.271953
    37  O    2.987757   5.413061   4.972760   5.055601   2.159871
    38  O    5.652418   8.049278   7.596676   7.353448   3.835520
    39  H    2.621555   5.345640   4.630298   5.189378   2.732952
    40  H    3.923758   6.381805   5.925666   5.912598   2.675367
    41  H    6.150375   8.726337   8.147244   8.123727   4.664674
    42  H    5.923991   8.124835   7.636054   7.167083   3.605015
    43  H    7.876209   8.565532   8.909462   6.998298   4.529790
                   36         37         38         39         40
    36  Cl   0.000000
    37  O    3.369990   0.000000
    38  O    3.286376   2.695074   0.000000
    39  H    3.917688   0.956347   3.168219   0.000000
    40  H    3.203690   0.976432   1.731949   1.549693   0.000000
    41  H    4.024787   3.319489   0.956026   3.578624   2.359723
    42  H    2.540158   2.984264   0.959988   3.465833   2.144726
    43  H    3.671513   5.708166   5.173858   6.593860   5.477991
                   41         42         43
    41  H    0.000000
    42  H    1.539639   0.000000
    43  H    6.011692   4.722008   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.06D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.826280    1.632127   -0.495626
      2          6           0        3.227826    1.226672   -0.893308
      3          6           0        4.258252    1.327536    0.259107
      4          6           0        4.488049   -0.117864    0.695773
      5          6           0        4.371918   -0.898040   -0.596743
      6          7           0        3.227289   -0.215639   -1.297897
      7          8           0        1.602816    2.891881   -0.241978
      8          8           0        0.931527    0.826722   -0.399387
      9          1           0        5.461043   -0.253833    1.152499
     10          1           0        3.728890   -0.441853    1.401494
     11          1           0        5.169424    1.764353   -0.131955
     12          1           0        3.906554    1.955915    1.068563
     13          1           0        2.344245   -0.665895   -1.025125
     14          1           0        4.127957   -1.945519   -0.485284
     15          1           0        5.247784   -0.789117   -1.223209
     16          1           0        3.527562    1.822921   -1.746969
     17          1           0        2.360866    3.468696   -0.366625
     18          6           0       -3.395995   -0.864494   -0.648377
     19          6           0       -3.322406    0.633139   -0.761870
     20          8           0       -2.418202   -1.558238   -0.408143
     21          8           0       -4.578074   -1.365047   -0.846994
     22          1           0       -4.563793   -2.326388   -0.779088
     23          7           0       -1.933385    1.065668   -0.461206
     24          6           0       -1.991540    2.056058    0.662579
     25          1           0       -1.546374    1.520395   -1.275411
     26          6           0       -3.288916    1.730768    1.378622
     27          1           0       -2.022034    3.057222    0.245036
     28          1           0       -1.111241    1.957369    1.282072
     29          6           0       -4.232305    1.373135    0.235727
     30          1           0       -3.645845    2.570724    1.963444
     31          1           0       -3.158134    0.887996    2.052846
     32          1           0       -4.608677    2.271688   -0.241255
     33          1           0       -5.081883    0.773291    0.538001
     34          1           0       -3.585767    0.872873   -1.787628
     35         29           0       -0.697233   -0.512810   -0.166172
     36         17           0        0.687347   -2.261980   -0.596420
     37          8           0       -0.477640   -0.429753    1.980902
     38          8           0        1.824211   -1.752560    2.444681
     39          1           0       -1.192143   -0.785476    2.507728
     40          1           0        0.336701   -0.882117    2.273537
     41          1           0        1.973705   -2.295683    3.217116
     42          1           0        1.793441   -2.343575    1.688816
     43          1           0        3.291172   -0.317294   -2.304723
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4624964      0.1726848      0.1510553
 Leave Link  202 at Thu Sep  1 02:29:29 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2569.8851562655 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3037
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.26D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     223
 GePol: Fraction of low-weight points (<1% of avg)   =       7.34%
 GePol: Cavity surface area                          =    388.160 Ang**2
 GePol: Cavity volume                                =    428.428 Ang**3
 Leave Link  301 at Thu Sep  1 02:29:30 2022, MaxMem=  1073741824 cpu:         8.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.15D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.55D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   546   546   546   548   548 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Thu Sep  1 02:29:34 2022, MaxMem=  1073741824 cpu:        47.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Sep  1 02:29:35 2022, MaxMem=  1073741824 cpu:         3.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-32495.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000074   -0.000023    0.000001 Ang=   0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5012
 Leave Link  401 at Thu Sep  1 02:29:39 2022, MaxMem=  1073741824 cpu:        39.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    27670107.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.22D-15 for   3016.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.22D-15 for   2267    755.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.10D-15 for   3016.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.92D-12 for   2738   2581.
 E= -3055.57823003092    
 DIIS: error= 1.39D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.57823003092     IErMin= 1 ErrMin= 1.39D-04
 ErrMax= 1.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 2.39D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.489 Goal=   None    Shift=    0.000
 Gap=     0.488 Goal=   None    Shift=    0.000
 RMSDP=5.80D-05 MaxDP=9.50D-03              OVMax= 2.49D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.79D-05    CP:  1.00D+00
 E= -3055.57823313824     Delta-E=       -0.000003107325 Rises=F Damp=F
 DIIS: error= 5.33D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.57823313824     IErMin= 2 ErrMin= 5.33D-06
 ErrMax= 5.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 2.39D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.363D-01 0.104D+01
 Coeff:     -0.363D-01 0.104D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.39D-06 MaxDP=1.05D-03 DE=-3.11D-06 OVMax= 7.77D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.61D-06    CP:  1.00D+00  1.11D+00
 E= -3055.57823324442     Delta-E=       -0.000000106180 Rises=F Damp=F
 DIIS: error= 2.36D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57823324442     IErMin= 3 ErrMin= 2.36D-06
 ErrMax= 2.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-08 BMatP= 2.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.173D-01 0.312D+00 0.706D+00
 Coeff:     -0.173D-01 0.312D+00 0.706D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.70D-06 MaxDP=1.49D-03 DE=-1.06D-07 OVMax= 3.17D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.33D-06    CP:  1.00D+00  1.10D+00  7.98D-01
 E= -3055.57823325858     Delta-E=       -0.000000014157 Rises=F Damp=F
 DIIS: error= 1.63D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57823325858     IErMin= 4 ErrMin= 1.63D-06
 ErrMax= 1.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-08 BMatP= 7.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.213D-03-0.105D+00 0.372D+00 0.733D+00
 Coeff:      0.213D-03-0.105D+00 0.372D+00 0.733D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.97D-06 MaxDP=5.29D-04 DE=-1.42D-08 OVMax= 2.25D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.43D-07    CP:  1.00D+00  1.11D+00  9.65D-01  8.54D-01
 E= -3055.57823326705     Delta-E=       -0.000000008466 Rises=F Damp=F
 DIIS: error= 9.36D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57823326705     IErMin= 5 ErrMin= 9.36D-07
 ErrMax= 9.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 2.87D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.705D-03-0.519D-01 0.115D+00 0.276D+00 0.660D+00
 Coeff:      0.705D-03-0.519D-01 0.115D+00 0.276D+00 0.660D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.85D-07 MaxDP=2.16D-04 DE=-8.47D-09 OVMax= 1.48D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.76D-07    CP:  1.00D+00  1.11D+00  9.51D-01  9.76D-01  1.19D+00
 E= -3055.57823326921     Delta-E=       -0.000000002161 Rises=F Damp=F
 DIIS: error= 8.57D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57823326921     IErMin= 6 ErrMin= 8.57D-07
 ErrMax= 8.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 2.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-04 0.353D-01-0.132D+00-0.257D+00 0.727D-01 0.128D+01
 Coeff:     -0.132D-04 0.353D-01-0.132D+00-0.257D+00 0.727D-01 0.128D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.73D-07 MaxDP=1.85D-04 DE=-2.16D-09 OVMax= 3.16D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.09D-07    CP:  1.00D+00  1.11D+00  9.36D-01  1.14D+00  1.93D+00
                    CP:  2.29D+00
 E= -3055.57823327281     Delta-E=       -0.000000003606 Rises=F Damp=F
 DIIS: error= 7.28D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57823327281     IErMin= 7 ErrMin= 7.28D-07
 ErrMax= 7.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 1.47D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.558D-03 0.412D-01-0.873D-01-0.215D+00-0.511D+00-0.278D-01
 Coeff-Com:  0.180D+01
 Coeff:     -0.558D-03 0.412D-01-0.873D-01-0.215D+00-0.511D+00-0.278D-01
 Coeff:      0.180D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.52D-06 MaxDP=3.43D-04 DE=-3.61D-09 OVMax= 5.64D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.96D-07    CP:  1.00D+00  1.11D+00  8.86D-01  1.42D+00  3.00D+00
                    CP:  3.00D+00  2.09D+00
 E= -3055.57823327798     Delta-E=       -0.000000005165 Rises=F Damp=F
 DIIS: error= 5.36D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57823327798     IErMin= 8 ErrMin= 5.36D-07
 ErrMax= 5.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-10 BMatP= 1.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.215D-03-0.234D-01 0.115D+00 0.205D+00-0.275D+00-0.152D+01
 Coeff-Com:  0.719D+00 0.178D+01
 Coeff:     -0.215D-03-0.234D-01 0.115D+00 0.205D+00-0.275D+00-0.152D+01
 Coeff:      0.719D+00 0.178D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.38D-06 MaxDP=5.14D-04 DE=-5.17D-09 OVMax= 9.01D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.59D-07    CP:  1.00D+00  1.10D+00  8.09D-01  1.87D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -3055.57823328316     Delta-E=       -0.000000005180 Rises=F Damp=F
 DIIS: error= 3.09D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57823328316     IErMin= 9 ErrMin= 3.09D-07
 ErrMax= 3.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 6.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.219D-03-0.301D-01 0.856D-01 0.183D+00 0.173D+00-0.540D+00
 Coeff-Com: -0.658D+00 0.627D+00 0.116D+01
 Coeff:      0.219D-03-0.301D-01 0.856D-01 0.183D+00 0.173D+00-0.540D+00
 Coeff:     -0.658D+00 0.627D+00 0.116D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.36D-06 MaxDP=3.06D-04 DE=-5.18D-09 OVMax= 5.36D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.92D-07    CP:  1.00D+00  1.10D+00  7.77D-01  2.11D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.73D+00
 E= -3055.57823328409     Delta-E=       -0.000000000933 Rises=F Damp=F
 DIIS: error= 1.29D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57823328409     IErMin=10 ErrMin= 1.29D-07
 ErrMax= 1.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-11 BMatP= 1.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-03-0.948D-02 0.202D-01 0.490D-01 0.112D+00-0.228D-01
 Coeff-Com: -0.373D+00 0.262D-01 0.487D+00 0.710D+00
 Coeff:      0.120D-03-0.948D-02 0.202D-01 0.490D-01 0.112D+00-0.228D-01
 Coeff:     -0.373D+00 0.262D-01 0.487D+00 0.710D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.03D-07 MaxDP=6.32D-05 DE=-9.33D-10 OVMax= 7.99D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.46D-08    CP:  1.00D+00  1.10D+00  7.62D-01  2.16D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.87D+00  1.16D+00
 E= -3055.57823328425     Delta-E=       -0.000000000157 Rises=F Damp=F
 DIIS: error= 1.16D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57823328425     IErMin=11 ErrMin= 1.16D-07
 ErrMax= 1.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-11 BMatP= 5.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.242D-04 0.669D-02-0.222D-01-0.453D-01-0.918D-02 0.188D+00
 Coeff-Com:  0.685D-01-0.223D+00-0.209D+00 0.393D+00 0.852D+00
 Coeff:     -0.242D-04 0.669D-02-0.222D-01-0.453D-01-0.918D-02 0.188D+00
 Coeff:      0.685D-01-0.223D+00-0.209D+00 0.393D+00 0.852D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.14D-07 MaxDP=2.15D-05 DE=-1.57D-10 OVMax= 5.03D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.99D-08    CP:  1.00D+00  1.10D+00  7.60D-01  2.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.94D+00  1.24D+00
                    CP:  9.76D-01
 E= -3055.57823328423     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 8.59D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -3055.57823328425     IErMin=12 ErrMin= 8.59D-08
 ErrMax= 8.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 3.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.484D-04 0.344D-02-0.656D-02-0.170D-01-0.399D-01-0.754D-02
 Coeff-Com:  0.141D+00 0.653D-02-0.171D+00-0.288D+00-0.155D+00 0.153D+01
 Coeff:     -0.484D-04 0.344D-02-0.656D-02-0.170D-01-0.399D-01-0.754D-02
 Coeff:      0.141D+00 0.653D-02-0.171D+00-0.288D+00-0.155D+00 0.153D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.35D-07 MaxDP=2.72D-05 DE= 1.64D-11 OVMax= 5.56D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.90D-08    CP:  1.00D+00  1.10D+00  7.53D-01  2.20D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.02D+00  1.32D+00
                    CP:  1.40D+00  2.11D+00
 E= -3055.57823328441     Delta-E=       -0.000000000176 Rises=F Damp=F
 DIIS: error= 7.30D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57823328441     IErMin=13 ErrMin= 7.30D-08
 ErrMax= 7.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 1.88D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D-04-0.104D-01 0.375D-01 0.735D-01-0.256D-02-0.358D+00
 Coeff-Com: -0.475D-01 0.420D+00 0.294D+00-0.880D+00-0.178D+01 0.950D+00
 Coeff-Com:  0.230D+01
 Coeff:      0.129D-04-0.104D-01 0.375D-01 0.735D-01-0.256D-02-0.358D+00
 Coeff:     -0.475D-01 0.420D+00 0.294D+00-0.880D+00-0.178D+01 0.950D+00
 Coeff:      0.230D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.43D-07 MaxDP=6.42D-05 DE=-1.76D-10 OVMax= 1.62D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.05D-07    CP:  1.00D+00  1.10D+00  7.37D-01  2.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.23D+00  1.54D+00
                    CP:  2.41D+00  3.00D+00  3.00D+00
 E= -3055.57823328446     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 3.12D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57823328446     IErMin=14 ErrMin= 3.12D-08
 ErrMax= 3.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-12 BMatP= 1.43D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.300D-04-0.562D-02 0.171D-01 0.356D-01 0.234D-01-0.122D+00
 Coeff-Com: -0.100D+00 0.147D+00 0.207D+00-0.161D+00-0.628D+00-0.437D+00
 Coeff-Com:  0.863D+00 0.116D+01
 Coeff:      0.300D-04-0.562D-02 0.171D-01 0.356D-01 0.234D-01-0.122D+00
 Coeff:     -0.100D+00 0.147D+00 0.207D+00-0.161D+00-0.628D+00-0.437D+00
 Coeff:      0.863D+00 0.116D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.16D-07 MaxDP=3.89D-05 DE=-5.00D-11 OVMax= 1.01D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.64D-08    CP:  1.00D+00  1.10D+00  7.27D-01  2.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.36D+00  1.68D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.80D+00
 E= -3055.57823328454     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 1.16D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57823328454     IErMin=15 ErrMin= 1.16D-08
 ErrMax= 1.16D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-13 BMatP= 3.75D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-04-0.388D-03 0.605D-04 0.859D-03 0.111D-01 0.180D-01
 Coeff-Com: -0.344D-01-0.200D-01 0.303D-01 0.112D+00 0.637D-01-0.355D+00
 Coeff-Com: -0.881D-01 0.492D+00 0.770D+00
 Coeff:      0.102D-04-0.388D-03 0.605D-04 0.859D-03 0.111D-01 0.180D-01
 Coeff:     -0.344D-01-0.200D-01 0.303D-01 0.112D+00 0.637D-01-0.355D+00
 Coeff:     -0.881D-01 0.492D+00 0.770D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.02D-08 MaxDP=8.07D-06 DE=-8.19D-11 OVMax= 2.09D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.35D-09    CP:  1.00D+00  1.10D+00  7.25D-01  2.28D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.39D+00  1.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.97D+00  1.24D+00
 E= -3055.57823328460     Delta-E=       -0.000000000059 Rises=F Damp=F
 DIIS: error= 8.18D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57823328460     IErMin=16 ErrMin= 8.18D-09
 ErrMax= 8.18D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-13 BMatP= 8.31D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-05 0.110D-02-0.383D-02-0.765D-02-0.648D-04 0.353D-01
 Coeff-Com:  0.627D-02-0.414D-01-0.314D-01 0.884D-01 0.163D+00-0.623D-01
 Coeff-Com: -0.232D+00-0.326D-01 0.346D+00 0.771D+00
 Coeff:     -0.217D-05 0.110D-02-0.383D-02-0.765D-02-0.648D-04 0.353D-01
 Coeff:      0.627D-02-0.414D-01-0.314D-01 0.884D-01 0.163D+00-0.623D-01
 Coeff:     -0.232D+00-0.326D-01 0.346D+00 0.771D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.43D-08 MaxDP=3.58D-06 DE=-5.91D-11 OVMax= 5.21D-07

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.30D-09    CP:  1.00D+00  1.10D+00  7.24D-01  2.28D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.39D+00  1.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.00D+00  1.38D+00
                    CP:  1.22D+00
 E= -3055.57823328451     Delta-E=        0.000000000092 Rises=F Damp=F
 DIIS: error= 7.20D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -3055.57823328460     IErMin=17 ErrMin= 7.20D-09
 ErrMax= 7.20D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-14 BMatP= 2.29D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.200D-05 0.265D-03-0.724D-03-0.157D-02-0.184D-02 0.342D-02
 Coeff-Com:  0.698D-02-0.437D-02-0.109D-01-0.339D-03 0.201D-01 0.447D-01
 Coeff-Com: -0.315D-01-0.814D-01-0.570D-01 0.142D+00 0.972D+00
 Coeff:     -0.200D-05 0.265D-03-0.724D-03-0.157D-02-0.184D-02 0.342D-02
 Coeff:      0.698D-02-0.437D-02-0.109D-01-0.339D-03 0.201D-01 0.447D-01
 Coeff:     -0.315D-01-0.814D-01-0.570D-01 0.142D+00 0.972D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.76D-09 MaxDP=1.26D-06 DE= 9.19D-11 OVMax= 2.26D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.51D-09    CP:  1.00D+00  1.10D+00  7.24D-01  2.28D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.40D+00  1.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.00D+00  1.41D+00
                    CP:  1.39D+00  1.56D+00
 E= -3055.57823328442     Delta-E=        0.000000000085 Rises=F Damp=F
 DIIS: error= 6.33D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -3055.57823328460     IErMin=18 ErrMin= 6.33D-09
 ErrMax= 6.33D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-14 BMatP= 8.92D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-05-0.803D-03 0.281D-02 0.558D-02 0.219D-03-0.259D-01
 Coeff-Com: -0.459D-02 0.302D-01 0.227D-01-0.628D-01-0.123D+00 0.476D-01
 Coeff-Com:  0.167D+00 0.293D-01-0.249D+00-0.564D+00-0.438D-01 0.177D+01
 Coeff:      0.158D-05-0.803D-03 0.281D-02 0.558D-02 0.219D-03-0.259D-01
 Coeff:     -0.459D-02 0.302D-01 0.227D-01-0.628D-01-0.123D+00 0.476D-01
 Coeff:      0.167D+00 0.293D-01-0.249D+00-0.564D+00-0.438D-01 0.177D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.50D-09 MaxDP=1.24D-06 DE= 8.55D-11 OVMax= 4.67D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.22D-09    CP:  1.00D+00  1.10D+00  7.24D-01  2.28D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.40D+00  1.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.01D+00  1.47D+00
                    CP:  1.60D+00  2.31D+00  2.56D+00
 E= -3055.57823328449     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 5.00D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=16 EnMin= -3055.57823328460     IErMin=19 ErrMin= 5.00D-09
 ErrMax= 5.00D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-14 BMatP= 6.72D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-3.98D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-4.00D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-5.47D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.79D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.109D-02 0.199D-02-0.339D-02-0.243D-02 0.376D-02 0.100D-01
 Coeff-Com:  0.607D-02-0.446D-01-0.190D-02 0.644D-01 0.874D-01-0.567D-01
 Coeff-Com: -0.899D+00-0.169D+00 0.200D+01
 Coeff:      0.109D-02 0.199D-02-0.339D-02-0.243D-02 0.376D-02 0.100D-01
 Coeff:      0.607D-02-0.446D-01-0.190D-02 0.644D-01 0.874D-01-0.567D-01
 Coeff:     -0.899D+00-0.169D+00 0.200D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.22D-09 MaxDP=1.46D-06 DE=-6.91D-11 OVMax= 6.94D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.96D-09    CP:  1.00D+00  1.10D+00  7.24D-01  2.28D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.40D+00  1.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.03D+00  1.52D+00
                    CP:  1.63D+00  2.37D+00  3.00D+00  2.52D+00
 E= -3055.57823328449     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 3.10D-09 at cycle  20 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -3055.57823328460     IErMin=16 ErrMin= 3.10D-09
 ErrMax= 3.10D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-14 BMatP= 4.26D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.17D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.923D-03-0.149D-03-0.219D-02 0.997D-04 0.955D-02 0.176D-01
 Coeff-Com: -0.222D-01-0.258D-01 0.152D-01 0.102D+00 0.171D+00-0.257D+00
 Coeff-Com: -0.900D+00 0.572D+00 0.132D+01
 Coeff:      0.923D-03-0.149D-03-0.219D-02 0.997D-04 0.955D-02 0.176D-01
 Coeff:     -0.222D-01-0.258D-01 0.152D-01 0.102D+00 0.171D+00-0.257D+00
 Coeff:     -0.900D+00 0.572D+00 0.132D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.32D-09 MaxDP=1.54D-06 DE=-9.09D-13 OVMax= 6.04D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57823328449     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.42D-09 at cycle  21 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -3055.57823328460     IErMin=16 ErrMin= 1.42D-09
 ErrMax= 1.42D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-15 BMatP= 2.01D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.30D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.250D-03-0.122D-03-0.786D-03-0.449D-03 0.426D-02 0.103D-01
 Coeff-Com: -0.833D-02-0.224D-01-0.627D-02 0.787D-01 0.340D+00-0.148D+00
 Coeff-Com: -0.812D+00 0.317D+00 0.125D+01
 Coeff:      0.250D-03-0.122D-03-0.786D-03-0.449D-03 0.426D-02 0.103D-01
 Coeff:     -0.833D-02-0.224D-01-0.627D-02 0.787D-01 0.340D+00-0.148D+00
 Coeff:     -0.812D+00 0.317D+00 0.125D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.22D-08 MaxDP=6.95D-06 DE=-9.09D-13 OVMax= 3.50D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.15D-08    CP:  1.00D+00
 E= -3055.57823328455     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 4.61D-10 at cycle  22 NSaved=  16.
 NSaved=16 IEnMin=10 EnMin= -3055.57823328460     IErMin=16 ErrMin= 4.61D-10
 ErrMax= 4.61D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-15 BMatP= 6.67D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.10D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.295D-03-0.377D-03-0.229D-02-0.185D-02 0.933D-02 0.245D-02
 Coeff-Com: -0.136D-01-0.289D-01-0.112D-01 0.209D+00 0.168D+00-0.485D+00
 Coeff-Com: -0.206D+00 0.496D+00 0.864D+00
 Coeff:      0.295D-03-0.377D-03-0.229D-02-0.185D-02 0.933D-02 0.245D-02
 Coeff:     -0.136D-01-0.289D-01-0.112D-01 0.209D+00 0.168D+00-0.485D+00
 Coeff:     -0.206D+00 0.496D+00 0.864D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.13D-09 MaxDP=8.22D-07 DE=-6.09D-11 OVMax= 1.10D-07

 Error on total polarization charges =  0.01209
 SCF Done:  E(UBHandHLYP) =  -3055.57823328     A.U. after   22 cycles
            NFock= 22  Conv=0.31D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.044863028344D+03 PE=-1.233876071461D+04 EE= 3.668434296719D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
 Leave Link  502 at Thu Sep  1 02:37:55 2022, MaxMem=  1073741824 cpu:      7703.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.15849964D+03


 **** Warning!!: The largest beta MO coefficient is  0.15729784D+03

 Leave Link  801 at Thu Sep  1 02:37:57 2022, MaxMem=  1073741824 cpu:         3.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Thu Sep  1 02:38:00 2022, MaxMem=  1073741824 cpu:        36.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Sep  1 02:38:07 2022, MaxMem=  1073741824 cpu:         5.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     229
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Sep  1 02:51:41 2022, MaxMem=  1073741824 cpu:     12745.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.52D+02 2.49D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.02D+01 5.21D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.92D-01 1.02D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.68D-03 5.59D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 3.41D-05 4.45D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 2.76D-07 3.42D-05.
    104 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 2.20D-09 2.62D-06.
     35 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 1.96D-11 2.65D-07.
      3 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 1.72D-13 2.45D-08.
      2 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 3.36D-15 2.83D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   918 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.43 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Sep  1 03:59:37 2022, MaxMem=  1073741824 cpu:     64438.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     229
 Leave Link  701 at Thu Sep  1 04:00:01 2022, MaxMem=  1073741824 cpu:       349.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Sep  1 04:00:02 2022, MaxMem=  1073741824 cpu:         0.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Sep  1 04:09:00 2022, MaxMem=  1073741824 cpu:      8579.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.15245541D+00 2.58910157D+00-1.18157441D+00
 Polarizability= 2.36563021D+02-6.75408708D+00 2.26436361D+02
                 3.09019012D+00 5.26925535D+00 1.86296089D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000901    0.000000948    0.000004191
      2        6           0.000000273    0.000001216    0.000001595
      3        6           0.000000724   -0.000004235    0.000001687
      4        6           0.000000140   -0.000005903   -0.000003403
      5        6          -0.000001737   -0.000001165   -0.000005971
      6        7          -0.000001229    0.000002453   -0.000003424
      7        8           0.000002394    0.000000117    0.000008373
      8        8           0.000000474    0.000001343    0.000001169
      9        1          -0.000000233   -0.000008489   -0.000004299
     10        1          -0.000000287   -0.000007565   -0.000004194
     11        1           0.000001372   -0.000003599    0.000003016
     12        1           0.000001815   -0.000006681    0.000004520
     13        1          -0.000001484    0.000002512   -0.000004342
     14        1          -0.000002363   -0.000001281   -0.000009877
     15        1          -0.000001595    0.000000155   -0.000006056
     16        1           0.000000441    0.000003606    0.000004513
     17        1           0.000003263   -0.000000427    0.000010121
     18        6          -0.000001323    0.000006232   -0.000002815
     19        6          -0.000000037    0.000006895    0.000002487
     20        8          -0.000002636    0.000004988   -0.000005746
     21        8          -0.000002064    0.000008537   -0.000004089
     22        1          -0.000003065    0.000008438   -0.000007728
     23        7           0.000000498    0.000004986    0.000003036
     24        6           0.000001877    0.000000391    0.000007215
     25        1           0.000000340    0.000006922    0.000004806
     26        6           0.000001799   -0.000001047    0.000006043
     27        1           0.000002611    0.000001989    0.000010816
     28        1           0.000001988   -0.000002654    0.000006329
     29        6           0.000001052    0.000004166    0.000005595
     30        1           0.000002846   -0.000002638    0.000009576
     31        1           0.000001507   -0.000004036    0.000003300
     32        1           0.000001721    0.000006212    0.000008940
     33        1           0.000000555    0.000003973    0.000003705
     34        1          -0.000000357    0.000010748    0.000003660
     35       29          -0.000000960    0.000001819   -0.000001292
     36       17          -0.000002823    0.000002622   -0.000009666
     37        8          -0.000000289   -0.000004930   -0.000002046
     38        8          -0.000001119   -0.000009651   -0.000007985
     39        1          -0.000000058   -0.000006772   -0.000003653
     40        1          -0.000000333   -0.000007394   -0.000004559
     41        1          -0.000001316   -0.000012562   -0.000010285
     42        1          -0.000001887   -0.000006599   -0.000010514
     43        1          -0.000001393    0.000006361   -0.000002751
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012562 RMS     0.000004792
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Sep  1 04:09:01 2022, MaxMem=  1073741824 cpu:         5.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000001224 RMS     0.000000258
 Search for a local minimum.
 Step number   8 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .25757D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  9.36D-08 DEPred=-2.65D-08 R=-3.54D+00
 Trust test=-3.54D+00 RLast= 4.37D-03 DXMaxT set to 1.06D-01
 ITU= -1  0  1 -1  1  1 -1  0
     Eigenvalues ---    0.00056   0.00103   0.00171   0.00201   0.00282
     Eigenvalues ---    0.00304   0.00413   0.00439   0.00458   0.00512
     Eigenvalues ---    0.00677   0.00839   0.01159   0.01248   0.01326
     Eigenvalues ---    0.01470   0.01500   0.01651   0.01729   0.01897
     Eigenvalues ---    0.01952   0.02014   0.02118   0.02298   0.02483
     Eigenvalues ---    0.02554   0.02738   0.03116   0.03387   0.03614
     Eigenvalues ---    0.03716   0.03824   0.04031   0.04111   0.04221
     Eigenvalues ---    0.04289   0.04387   0.04397   0.04503   0.04524
     Eigenvalues ---    0.04576   0.04747   0.04833   0.04924   0.04968
     Eigenvalues ---    0.05101   0.05128   0.05263   0.05592   0.05691
     Eigenvalues ---    0.05753   0.06353   0.06455   0.06475   0.06720
     Eigenvalues ---    0.06737   0.06837   0.06938   0.07186   0.07368
     Eigenvalues ---    0.07569   0.07806   0.08553   0.08786   0.09430
     Eigenvalues ---    0.09575   0.09916   0.10111   0.10375   0.10433
     Eigenvalues ---    0.10496   0.14206   0.15153   0.15428   0.15822
     Eigenvalues ---    0.16656   0.18406   0.22300   0.22332   0.23828
     Eigenvalues ---    0.23900   0.24761   0.25157   0.25304   0.25915
     Eigenvalues ---    0.26189   0.26864   0.28510   0.28819   0.29799
     Eigenvalues ---    0.30694   0.31250   0.31580   0.32291   0.33914
     Eigenvalues ---    0.35568   0.35982   0.36071   0.36075   0.36235
     Eigenvalues ---    0.36387   0.36750   0.36914   0.36958   0.37031
     Eigenvalues ---    0.37046   0.37137   0.37551   0.37615   0.40571
     Eigenvalues ---    0.46875   0.47352   0.49672   0.50441   0.51295
     Eigenvalues ---    0.55243   0.55264   0.55498   0.57598   0.57773
     Eigenvalues ---    0.74279   0.79665   0.97581
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5    4
 RFO step:  Lambda=-6.09802364D-11.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.45D-08 SmlDif=  1.00D-05
 RMS Error=  0.1627388213D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.16422   -0.17601    0.01857   -0.00697    0.00018
 Iteration  1 RMS(Cart)=  0.00012756 RMS(Int)=  0.00000001
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 9.46D-04 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85772   0.00000   0.00000   0.00000   0.00000   2.85772
    R2        2.46481   0.00000   0.00000   0.00000   0.00000   2.46481
    R3        2.28221   0.00000   0.00000   0.00000   0.00000   2.28221
    R4        2.92756   0.00000   0.00000   0.00000   0.00000   2.92756
    R5        2.83078   0.00000   0.00000   0.00000   0.00000   2.83078
    R6        2.04762   0.00000   0.00000   0.00000   0.00000   2.04762
    R7        2.88619   0.00000   0.00000   0.00000   0.00000   2.88619
    R8        2.04752   0.00000   0.00000   0.00000   0.00000   2.04752
    R9        2.04734   0.00000   0.00000   0.00000   0.00000   2.04734
   R10        2.86140   0.00000   0.00000   0.00000   0.00000   2.86140
   R11        2.04737   0.00000   0.00000   0.00000   0.00000   2.04737
   R12        2.05219   0.00000   0.00000   0.00000   0.00000   2.05219
   R13        2.84557   0.00000   0.00000   0.00000   0.00000   2.84557
   R14        2.04331   0.00000   0.00000   0.00000   0.00000   2.04331
   R15        2.04533   0.00000   0.00000   0.00000   0.00000   2.04533
   R16        1.94275   0.00000   0.00000   0.00000   0.00000   1.94275
   R17        1.91610   0.00000   0.00000   0.00000   0.00000   1.91610
   R18        1.81541   0.00000   0.00000   0.00000   0.00000   1.81541
   R19        4.00942   0.00000   0.00009   0.00002   0.00011   4.00953
   R20        2.84164   0.00000   0.00000   0.00000   0.00000   2.84163
   R21        2.31063   0.00000   0.00000   0.00000   0.00000   2.31063
   R22        2.45469   0.00000   0.00000   0.00000   0.00000   2.45469
   R23        2.80728   0.00000   0.00000   0.00000   0.00000   2.80728
   R24        2.90963   0.00000   0.00000   0.00000   0.00001   2.90964
   R25        2.05191   0.00000   0.00000   0.00000   0.00000   2.05191
   R26        3.83256   0.00000   0.00003   0.00000   0.00004   3.83259
   R27        1.82140   0.00000   0.00000   0.00000   0.00000   1.82140
   R28        2.83279   0.00000   0.00000   0.00000  -0.00001   2.83279
   R29        1.90805   0.00000   0.00000   0.00000   0.00000   1.90805
   R30        3.82953   0.00000   0.00000   0.00001   0.00000   3.82954
   R31        2.86698   0.00000   0.00000   0.00000   0.00000   2.86698
   R32        2.05068   0.00000   0.00000   0.00000   0.00000   2.05068
   R33        2.04269   0.00000   0.00000   0.00000   0.00000   2.04268
   R34        2.88088   0.00000   0.00000   0.00000   0.00000   2.88088
   R35        2.04836   0.00000   0.00000   0.00000   0.00000   2.04836
   R36        2.05446   0.00000   0.00000   0.00000   0.00000   2.05446
   R37        2.04978   0.00000   0.00000   0.00000   0.00000   2.04978
   R38        2.04664   0.00000   0.00000   0.00000   0.00000   2.04664
   R39        4.29337   0.00000  -0.00001   0.00000  -0.00001   4.29336
   R40        4.08157   0.00000  -0.00005   0.00000  -0.00005   4.08152
   R41        1.80723   0.00000   0.00000   0.00000   0.00000   1.80723
   R42        1.84519   0.00000   0.00000   0.00000   0.00000   1.84519
   R43        3.27291   0.00000  -0.00003   0.00001  -0.00002   3.27289
   R44        1.80663   0.00000   0.00000   0.00000   0.00000   1.80663
   R45        1.81411   0.00000   0.00000   0.00000   0.00000   1.81411
    A1        2.05882   0.00000  -0.00001   0.00000  -0.00001   2.05881
    A2        2.12798   0.00000   0.00001   0.00000   0.00000   2.12798
    A3        2.09634   0.00000   0.00000   0.00000   0.00000   2.09634
    A4        1.98599   0.00000   0.00000   0.00000  -0.00001   1.98599
    A5        1.90588   0.00000   0.00000   0.00000   0.00000   1.90588
    A6        1.89233   0.00000   0.00000   0.00000   0.00000   1.89233
    A7        1.83780   0.00000   0.00000   0.00000   0.00000   1.83780
    A8        1.94576   0.00000   0.00000   0.00000   0.00000   1.94576
    A9        1.89350   0.00000   0.00000   0.00000   0.00000   1.89350
   A10        1.82465   0.00000   0.00000   0.00000   0.00000   1.82465
   A11        1.89348   0.00000   0.00000   0.00000   0.00000   1.89348
   A12        1.95803   0.00000   0.00000   0.00000   0.00000   1.95803
   A13        1.93713   0.00000   0.00000   0.00000   0.00000   1.93713
   A14        1.96506   0.00000   0.00000   0.00000   0.00000   1.96506
   A15        1.88475   0.00000   0.00000   0.00000   0.00000   1.88475
   A16        1.80495   0.00000   0.00000   0.00000   0.00000   1.80495
   A17        1.95457   0.00000   0.00000   0.00000   0.00000   1.95457
   A18        1.94224   0.00000   0.00000   0.00000   0.00000   1.94224
   A19        1.94342   0.00000   0.00000   0.00000   0.00000   1.94342
   A20        1.92558   0.00000   0.00000   0.00000   0.00000   1.92558
   A21        1.89275   0.00000   0.00000   0.00000   0.00000   1.89275
   A22        1.79494   0.00000   0.00000   0.00000   0.00000   1.79494
   A23        2.01358   0.00000   0.00000   0.00000   0.00000   2.01358
   A24        1.96076   0.00000   0.00000   0.00000   0.00000   1.96076
   A25        1.89179   0.00000   0.00000   0.00000   0.00000   1.89179
   A26        1.87550   0.00000   0.00000   0.00000   0.00000   1.87550
   A27        1.91743   0.00000   0.00000   0.00000   0.00000   1.91743
   A28        1.88631   0.00000   0.00000   0.00000   0.00000   1.88631
   A29        1.92873   0.00000   0.00000   0.00000   0.00000   1.92873
   A30        1.94410   0.00000   0.00000   0.00000   0.00000   1.94410
   A31        1.90805   0.00000   0.00000   0.00000   0.00000   1.90805
   A32        1.94876   0.00000   0.00000   0.00000   0.00000   1.94876
   A33        1.84800   0.00000   0.00000   0.00000   0.00000   1.84800
   A34        2.00368   0.00000   0.00000   0.00000   0.00000   2.00368
   A35        2.14214   0.00000   0.00000   0.00000   0.00000   2.14215
   A36        2.00069   0.00000   0.00000   0.00000  -0.00001   2.00069
   A37        2.14020   0.00000   0.00000   0.00000   0.00000   2.14020
   A38        1.89701   0.00000   0.00000   0.00000   0.00001   1.89702
   A39        1.98323   0.00000   0.00000  -0.00001   0.00000   1.98322
   A40        1.85388   0.00000   0.00000   0.00000   0.00000   1.85388
   A41        1.85614   0.00000   0.00000   0.00000   0.00000   1.85614
   A42        1.93232   0.00000   0.00000   0.00000   0.00000   1.93232
   A43        1.94188   0.00000  -0.00001   0.00000  -0.00001   1.94187
   A44        1.99276   0.00000   0.00000   0.00000   0.00000   1.99276
   A45        1.93916   0.00000   0.00000   0.00000   0.00000   1.93917
   A46        1.88369   0.00000   0.00000   0.00000   0.00000   1.88369
   A47        1.90319   0.00000   0.00000   0.00000   0.00000   1.90319
   A48        1.95307   0.00000   0.00001   0.00000   0.00001   1.95308
   A49        1.89847   0.00000   0.00000   0.00000   0.00001   1.89848
   A50        2.01433   0.00000   0.00000   0.00000   0.00000   2.01433
   A51        1.80738   0.00000  -0.00001   0.00001   0.00000   1.80738
   A52        1.81866   0.00000   0.00000  -0.00001  -0.00001   1.81866
   A53        1.89882   0.00000   0.00000   0.00000   0.00000   1.89882
   A54        1.91529   0.00000   0.00000   0.00000   0.00000   1.91529
   A55        1.93412   0.00000   0.00000   0.00000   0.00000   1.93412
   A56        1.98925   0.00000   0.00000   0.00000   0.00000   1.98926
   A57        1.90459   0.00000   0.00000   0.00000   0.00000   1.90459
   A58        1.79841   0.00000   0.00000   0.00000   0.00000   1.79840
   A59        1.94989   0.00000   0.00000   0.00000   0.00000   1.94989
   A60        1.93482   0.00000   0.00000   0.00000   0.00000   1.93482
   A61        1.96329   0.00000   0.00000   0.00000   0.00000   1.96329
   A62        1.93640   0.00000   0.00000   0.00000   0.00000   1.93641
   A63        1.88149   0.00000   0.00000   0.00000   0.00000   1.88149
   A64        1.80573   0.00000   0.00000   0.00000   0.00000   1.80574
   A65        1.89470   0.00000   0.00000   0.00000   0.00000   1.89470
   A66        1.95866   0.00000   0.00000   0.00000   0.00000   1.95866
   A67        1.92842   0.00000   0.00000   0.00000   0.00000   1.92842
   A68        1.98900   0.00000   0.00000   0.00000   0.00000   1.98900
   A69        1.88531   0.00000   0.00000   0.00000   0.00000   1.88530
   A70        1.53129   0.00000  -0.00004   0.00000  -0.00003   1.53125
   A71        1.56822   0.00000   0.00000  -0.00001  -0.00001   1.56821
   A72        1.57774   0.00000  -0.00002   0.00000  -0.00002   1.57772
   A73        1.43692   0.00000   0.00000   0.00000   0.00000   1.43692
   A74        1.66863   0.00000   0.00000  -0.00001   0.00000   1.66863
   A75        1.79743   0.00000   0.00014   0.00003   0.00016   1.79759
   A76        2.80492   0.00000   0.00003  -0.00001   0.00001   2.80494
   A77        1.74852   0.00000  -0.00002   0.00001  -0.00001   1.74851
   A78        1.72733   0.00000  -0.00002   0.00001  -0.00001   1.72732
   A79        2.04581   0.00000  -0.00001  -0.00002  -0.00003   2.04578
   A80        1.94432   0.00000   0.00001   0.00000   0.00000   1.94432
   A81        1.86051   0.00000   0.00000   0.00000   0.00000   1.86050
   A82        2.09400   0.00000   0.00000   0.00000   0.00000   2.09400
   A83        1.77632   0.00000   0.00002  -0.00002   0.00000   1.77632
   A84        1.86651   0.00000   0.00000   0.00000   0.00000   1.86651
   A85        3.16099   0.00000   0.00006   0.00000   0.00006   3.16105
   A86        2.96821   0.00000  -0.00004   0.00000  -0.00004   2.96817
   A87        3.01770   0.00000   0.00001   0.00001   0.00002   3.01772
   A88        3.08873   0.00000   0.00009  -0.00001   0.00008   3.08881
   A89        2.93398   0.00000  -0.00012  -0.00003  -0.00015   2.93384
   A90        3.30831   0.00000  -0.00002   0.00001  -0.00001   3.30830
    D1        1.21343   0.00000   0.00002   0.00001   0.00003   1.21346
    D2       -3.02229   0.00000   0.00002   0.00001   0.00003  -3.02226
    D3       -0.96228   0.00000   0.00002   0.00001   0.00003  -0.96225
    D4       -1.91712   0.00000   0.00002   0.00001   0.00004  -1.91708
    D5        0.13034   0.00000   0.00002   0.00001   0.00004   0.13038
    D6        2.19035   0.00000   0.00002   0.00001   0.00004   2.19039
    D7        0.04001   0.00000   0.00000   0.00001   0.00001   0.04002
    D8       -3.11241   0.00000   0.00000   0.00000   0.00000  -3.11241
    D9       -2.74584   0.00000  -0.00001  -0.00001  -0.00002  -2.74587
   D10        0.06107   0.00000   0.00002  -0.00003   0.00000   0.06107
   D11        1.78837   0.00000   0.00001  -0.00002  -0.00002   1.78836
   D12        0.42052   0.00000  -0.00008   0.00000  -0.00009   0.42043
   D13       -3.05575   0.00000  -0.00005  -0.00002  -0.00007  -3.05582
   D14       -1.32846   0.00000  -0.00007  -0.00001  -0.00008  -1.32853
   D15        1.81796   0.00000  -0.00001   0.00001   0.00000   1.81796
   D16       -2.39725   0.00000  -0.00001   0.00001   0.00000  -2.39725
   D17       -0.31662   0.00000  -0.00001   0.00001   0.00000  -0.31662
   D18       -0.26856   0.00000  -0.00001   0.00001   0.00000  -0.26855
   D19        1.79942   0.00000  -0.00001   0.00001   0.00000   1.79942
   D20       -2.40314   0.00000  -0.00001   0.00001   0.00000  -2.40314
   D21       -2.31846   0.00000  -0.00001   0.00001   0.00000  -2.31846
   D22       -0.25049   0.00000  -0.00001   0.00002   0.00000  -0.25048
   D23        1.83014   0.00000  -0.00001   0.00002   0.00000   1.83014
   D24       -2.30502   0.00000   0.00001  -0.00001   0.00000  -2.30501
   D25       -0.21786   0.00000   0.00001   0.00000   0.00001  -0.21785
   D26        1.83127   0.00000   0.00001   0.00000   0.00001   1.83128
   D27       -0.16608   0.00000   0.00001  -0.00001   0.00000  -0.16609
   D28        1.92108   0.00000   0.00001  -0.00001   0.00000   1.92108
   D29       -2.31298   0.00000   0.00001  -0.00001   0.00000  -2.31297
   D30        1.91889   0.00000   0.00001  -0.00001   0.00000   1.91889
   D31       -2.27713   0.00000   0.00002  -0.00001   0.00001  -2.27712
   D32       -0.22800   0.00000   0.00001  -0.00001   0.00001  -0.22799
   D33        0.59864   0.00000   0.00001  -0.00001   0.00000   0.59863
   D34        2.69297   0.00000   0.00001  -0.00001   0.00000   2.69297
   D35       -1.46847   0.00000   0.00001  -0.00001   0.00000  -1.46847
   D36       -1.43941   0.00000   0.00001  -0.00001   0.00000  -1.43941
   D37        0.65493   0.00000   0.00001  -0.00001   0.00000   0.65492
   D38        2.77667   0.00000   0.00001  -0.00001   0.00000   2.77667
   D39        2.72861   0.00000   0.00001  -0.00001   0.00000   2.72861
   D40       -1.46023   0.00000   0.00001  -0.00001   0.00000  -1.46024
   D41        0.66151   0.00000   0.00001  -0.00001   0.00000   0.66151
   D42       -0.69576   0.00000   0.00000   0.00000   0.00000  -0.69576
   D43       -2.75159   0.00000   0.00000   0.00000   0.00000  -2.75159
   D44        1.31553   0.00000   0.00000   0.00000   0.00000   1.31553
   D45       -2.79770   0.00000   0.00000   0.00000   0.00000  -2.79770
   D46        1.42965   0.00000   0.00000   0.00000   0.00000   1.42965
   D47       -0.78641   0.00000   0.00000   0.00000   0.00000  -0.78641
   D48        1.38287   0.00000   0.00000   0.00000   0.00000   1.38287
   D49       -0.67296   0.00000   0.00000   0.00000   0.00000  -0.67296
   D50       -2.88902   0.00000   0.00000   0.00000   0.00000  -2.88902
   D51        0.53860   0.00000  -0.00001   0.00001   0.00000   0.53860
   D52       -1.56156   0.00000  -0.00001   0.00001   0.00000  -1.56156
   D53        2.68265   0.00000  -0.00001   0.00000   0.00000   2.68265
   D54        2.67852   0.00000  -0.00001   0.00001   0.00000   2.67852
   D55        0.57836   0.00000  -0.00001   0.00001   0.00000   0.57836
   D56       -1.46061   0.00000  -0.00001   0.00001   0.00000  -1.46061
   D57       -1.53335   0.00000  -0.00001   0.00001   0.00000  -1.53335
   D58        2.64968   0.00000  -0.00001   0.00001   0.00000   2.64968
   D59        0.61071   0.00000  -0.00001   0.00000   0.00000   0.61070
   D60       -0.05558   0.00000   0.00002   0.00005   0.00007  -0.05550
   D61       -2.11836   0.00000   0.00002   0.00005   0.00007  -2.11829
   D62        2.02419   0.00000   0.00003   0.00006   0.00008   2.02427
   D63        3.10418   0.00000   0.00003   0.00004   0.00007   3.10425
   D64        1.04140   0.00000   0.00002   0.00005   0.00007   1.04147
   D65       -1.09924   0.00000   0.00003   0.00005   0.00008  -1.09916
   D66        0.00612   0.00000   0.00003  -0.00004  -0.00001   0.00611
   D67        3.12811   0.00000   0.00002  -0.00003  -0.00001   3.12810
   D68        3.12257   0.00000   0.00000   0.00000   0.00000   3.12257
   D69       -0.00088   0.00000   0.00000   0.00000   0.00000  -0.00088
   D70       -2.16006   0.00000  -0.00006  -0.00003  -0.00009  -2.16015
   D71        2.06356   0.00000  -0.00007  -0.00003  -0.00010   2.06346
   D72        0.07464   0.00000  -0.00006  -0.00003  -0.00010   0.07455
   D73       -0.01856   0.00000  -0.00006  -0.00003  -0.00009  -0.01865
   D74       -2.07812   0.00000  -0.00006  -0.00003  -0.00010  -2.07822
   D75        2.21615   0.00000  -0.00006  -0.00004  -0.00010   2.21605
   D76        2.09319   0.00000  -0.00006  -0.00003  -0.00010   2.09309
   D77        0.03363   0.00000  -0.00007  -0.00004  -0.00010   0.03352
   D78       -1.95529   0.00000  -0.00006  -0.00004  -0.00010  -1.95539
   D79        1.69913   0.00000   0.00005   0.00002   0.00007   1.69921
   D80       -2.53521   0.00000   0.00005   0.00002   0.00007  -2.53514
   D81       -0.45270   0.00000   0.00005   0.00002   0.00007  -0.45263
   D82       -0.38706   0.00000   0.00005   0.00002   0.00007  -0.38699
   D83        1.66178   0.00000   0.00005   0.00002   0.00007   1.66185
   D84       -2.53889   0.00000   0.00005   0.00002   0.00006  -2.53883
   D85       -2.49266   0.00000   0.00005   0.00002   0.00007  -2.49259
   D86       -0.44382   0.00000   0.00005   0.00002   0.00007  -0.44375
   D87        1.63869   0.00000   0.00005   0.00002   0.00007   1.63876
   D88        0.03154   0.00000  -0.00005   0.00001  -0.00004   0.03150
   D89       -2.77302   0.00000  -0.00008   0.00003  -0.00005  -2.77307
   D90        1.75494   0.00000  -0.00008   0.00002  -0.00006   1.75487
   D91        0.42054   0.00000   0.00005   0.00003   0.00008   0.42062
   D92       -1.64336   0.00000   0.00005   0.00003   0.00009  -1.64327
   D93        2.55718   0.00000   0.00005   0.00003   0.00008   2.55726
   D94        2.48313   0.00000   0.00005   0.00003   0.00008   2.48321
   D95        0.41924   0.00000   0.00005   0.00003   0.00009   0.41932
   D96       -1.66341   0.00000   0.00005   0.00003   0.00008  -1.66333
   D97       -1.77857   0.00000   0.00004   0.00004   0.00008  -1.77849
   D98        2.44072   0.00000   0.00004   0.00004   0.00008   2.44080
   D99        0.35807   0.00000   0.00004   0.00004   0.00008   0.35815
   D100       2.87399   0.00000  -0.00006  -0.00001  -0.00007   2.87392
   D101      -0.05999   0.00000   0.00006   0.00001   0.00008  -0.05991
   D102       1.42424   0.00000   0.00005   0.00000   0.00005   1.42430
   D103      -1.83844   0.00000  -0.00008  -0.00001  -0.00009  -1.83853
   D104      -1.24603   0.00000  -0.00005  -0.00002  -0.00007  -1.24611
   D105       2.10317   0.00000   0.00006   0.00001   0.00007   2.10324
   D106      -2.69578   0.00000   0.00005  -0.00001   0.00005  -2.69574
   D107       0.32472   0.00000  -0.00008  -0.00002  -0.00010   0.32463
   D108       0.82665   0.00000  -0.00006  -0.00001  -0.00007   0.82658
   D109      -2.10733   0.00000   0.00006   0.00001   0.00007  -2.10725
   D110      -0.62309   0.00000   0.00005   0.00000   0.00005  -0.62304
   D111       2.39741   0.00000  -0.00008  -0.00001  -0.00009   2.39732
   D112      -0.65609   0.00000  -0.00002  -0.00002  -0.00004  -0.65612
   D113      -2.76777   0.00000  -0.00001  -0.00002  -0.00003  -2.76781
   D114       1.41646   0.00000  -0.00001  -0.00002  -0.00004   1.41643
   D115       1.38344   0.00000  -0.00002  -0.00002  -0.00004   1.38341
   D116      -0.72824   0.00000  -0.00001  -0.00002  -0.00004  -0.72828
   D117      -2.82719   0.00000  -0.00001  -0.00002  -0.00004  -2.82723
   D118      -2.74335   0.00000  -0.00001  -0.00002  -0.00003  -2.74339
   D119       1.42815   0.00000  -0.00001  -0.00002  -0.00003   1.42812
   D120      -0.67080   0.00000  -0.00001  -0.00002  -0.00003  -0.67083
   D121       0.63879   0.00000  -0.00002   0.00000  -0.00002   0.63877
   D122      -1.38628   0.00000  -0.00002   0.00000  -0.00002  -1.38630
   D123       2.77049   0.00000  -0.00002   0.00000  -0.00001   2.77047
   D124       2.74132   0.00000  -0.00002   0.00000  -0.00002   2.74130
   D125       0.71625   0.00000  -0.00002   0.00000  -0.00002   0.71623
   D126      -1.41017   0.00000  -0.00002   0.00000  -0.00002  -1.41018
   D127      -1.43266   0.00000  -0.00002   0.00001  -0.00002  -1.43267
   D128       2.82546   0.00000  -0.00002   0.00001  -0.00002   2.82544
   D129       0.69904   0.00000  -0.00002   0.00001  -0.00001   0.69903
   D130       2.91111   0.00000   0.00006   0.00001   0.00007   2.91118
   D131      -1.22299   0.00000   0.00006  -0.00002   0.00004  -1.22294
   D132      -0.09367   0.00000   0.00009   0.00000   0.00008  -0.09359
   D133       2.05541   0.00000   0.00008  -0.00003   0.00006   2.05547
   D134       1.37921   0.00000   0.00010   0.00000   0.00010   1.37932
   D135      -2.75489   0.00000   0.00010  -0.00002   0.00008  -2.75481
   D136      -1.80279   0.00000   0.00006   0.00000   0.00006  -1.80273
   D137       0.34630   0.00000   0.00006  -0.00003   0.00003   0.34633
   D138      -2.53478   0.00000  -0.00010   0.00009  -0.00001  -2.53479
   D139      -0.50195   0.00000  -0.00008   0.00007  -0.00001  -0.50196
   D140      -0.32021   0.00000  -0.00011   0.00006  -0.00005  -0.32026
   D141       1.71262   0.00000  -0.00009   0.00004  -0.00005   1.71257
         Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000946     0.001800     YES
 RMS     Displacement     0.000128     0.001200     YES
 Predicted change in Energy=-3.618969D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5122         -DE/DX =    0.0                 !
 ! R2    R(1,7)                  1.3043         -DE/DX =    0.0                 !
 ! R3    R(1,8)                  1.2077         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.5492         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.498          -DE/DX =    0.0                 !
 ! R6    R(2,16)                 1.0836         -DE/DX =    0.0                 !
 ! R7    R(3,4)                  1.5273         -DE/DX =    0.0                 !
 ! R8    R(3,11)                 1.0835         -DE/DX =    0.0                 !
 ! R9    R(3,12)                 1.0834         -DE/DX =    0.0                 !
 ! R10   R(4,5)                  1.5142         -DE/DX =    0.0                 !
 ! R11   R(4,9)                  1.0834         -DE/DX =    0.0                 !
 ! R12   R(4,10)                 1.086          -DE/DX =    0.0                 !
 ! R13   R(5,6)                  1.5058         -DE/DX =    0.0                 !
 ! R14   R(5,14)                 1.0813         -DE/DX =    0.0                 !
 ! R15   R(5,15)                 1.0823         -DE/DX =    0.0                 !
 ! R16   R(6,13)                 1.0281         -DE/DX =    0.0                 !
 ! R17   R(6,43)                 1.014          -DE/DX =    0.0                 !
 ! R18   R(7,17)                 0.9607         -DE/DX =    0.0                 !
 ! R19   R(8,35)                 2.1217         -DE/DX =    0.0                 !
 ! R20   R(18,19)                1.5037         -DE/DX =    0.0                 !
 ! R21   R(18,20)                1.2227         -DE/DX =    0.0                 !
 ! R22   R(18,21)                1.299          -DE/DX =    0.0                 !
 ! R23   R(19,23)                1.4856         -DE/DX =    0.0                 !
 ! R24   R(19,29)                1.5397         -DE/DX =    0.0                 !
 ! R25   R(19,34)                1.0858         -DE/DX =    0.0                 !
 ! R26   R(20,35)                2.0281         -DE/DX =    0.0                 !
 ! R27   R(21,22)                0.9638         -DE/DX =    0.0                 !
 ! R28   R(23,24)                1.499          -DE/DX =    0.0                 !
 ! R29   R(23,25)                1.0097         -DE/DX =    0.0                 !
 ! R30   R(23,35)                2.0265         -DE/DX =    0.0                 !
 ! R31   R(24,26)                1.5171         -DE/DX =    0.0                 !
 ! R32   R(24,27)                1.0852         -DE/DX =    0.0                 !
 ! R33   R(24,28)                1.0809         -DE/DX =    0.0                 !
 ! R34   R(26,29)                1.5245         -DE/DX =    0.0                 !
 ! R35   R(26,30)                1.0839         -DE/DX =    0.0                 !
 ! R36   R(26,31)                1.0872         -DE/DX =    0.0                 !
 ! R37   R(29,32)                1.0847         -DE/DX =    0.0                 !
 ! R38   R(29,33)                1.083          -DE/DX =    0.0                 !
 ! R39   R(35,36)                2.272          -DE/DX =    0.0                 !
 ! R40   R(35,37)                2.1599         -DE/DX =    0.0                 !
 ! R41   R(37,39)                0.9563         -DE/DX =    0.0                 !
 ! R42   R(37,40)                0.9764         -DE/DX =    0.0                 !
 ! R43   R(38,40)                1.7319         -DE/DX =    0.0                 !
 ! R44   R(38,41)                0.956          -DE/DX =    0.0                 !
 ! R45   R(38,42)                0.96           -DE/DX =    0.0                 !
 ! A1    A(2,1,7)              117.9616         -DE/DX =    0.0                 !
 ! A2    A(2,1,8)              121.9242         -DE/DX =    0.0                 !
 ! A3    A(7,1,8)              120.1112         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              113.789          -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              109.1987         -DE/DX =    0.0                 !
 ! A6    A(1,2,16)             108.4223         -DE/DX =    0.0                 !
 ! A7    A(3,2,6)              105.2981         -DE/DX =    0.0                 !
 ! A8    A(3,2,16)             111.4836         -DE/DX =    0.0                 !
 ! A9    A(6,2,16)             108.4897         -DE/DX =    0.0                 !
 ! A10   A(2,3,4)              104.5449         -DE/DX =    0.0                 !
 ! A11   A(2,3,11)             108.4883         -DE/DX =    0.0                 !
 ! A12   A(2,3,12)             112.1867         -DE/DX =    0.0                 !
 ! A13   A(4,3,11)             110.9894         -DE/DX =    0.0                 !
 ! A14   A(4,3,12)             112.5897         -DE/DX =    0.0                 !
 ! A15   A(11,3,12)            107.9883         -DE/DX =    0.0                 !
 ! A16   A(3,4,5)              103.4162         -DE/DX =    0.0                 !
 ! A17   A(3,4,9)              111.9884         -DE/DX =    0.0                 !
 ! A18   A(3,4,10)             111.2819         -DE/DX =    0.0                 !
 ! A19   A(5,4,9)              111.3497         -DE/DX =    0.0                 !
 ! A20   A(5,4,10)             110.3274         -DE/DX =    0.0                 !
 ! A21   A(9,4,10)             108.4463         -DE/DX =    0.0                 !
 ! A22   A(4,5,6)              102.8423         -DE/DX =    0.0                 !
 ! A23   A(4,5,14)             115.3695         -DE/DX =    0.0                 !
 ! A24   A(4,5,15)             112.3433         -DE/DX =    0.0                 !
 ! A25   A(6,5,14)             108.3914         -DE/DX =    0.0                 !
 ! A26   A(6,5,15)             107.4584         -DE/DX =    0.0                 !
 ! A27   A(14,5,15)            109.8608         -DE/DX =    0.0                 !
 ! A28   A(2,6,5)              108.0774         -DE/DX =    0.0                 !
 ! A29   A(2,6,13)             110.5079         -DE/DX =    0.0                 !
 ! A30   A(2,6,43)             111.3889         -DE/DX =    0.0                 !
 ! A31   A(5,6,13)             109.3232         -DE/DX =    0.0                 !
 ! A32   A(5,6,43)             111.6559         -DE/DX =    0.0                 !
 ! A33   A(13,6,43)            105.8827         -DE/DX =    0.0                 !
 ! A34   A(1,7,17)             114.8024         -DE/DX =    0.0                 !
 ! A35   A(19,18,20)           122.7358         -DE/DX =    0.0                 !
 ! A36   A(19,18,21)           114.6314         -DE/DX =    0.0                 !
 ! A37   A(20,18,21)           122.6242         -DE/DX =    0.0                 !
 ! A38   A(18,19,23)           108.6907         -DE/DX =    0.0                 !
 ! A39   A(18,19,29)           113.6306         -DE/DX =    0.0                 !
 ! A40   A(18,19,34)           106.2196         -DE/DX =    0.0                 !
 ! A41   A(23,19,29)           106.3492         -DE/DX =    0.0                 !
 ! A42   A(23,19,34)           110.7137         -DE/DX =    0.0                 !
 ! A43   A(29,19,34)           111.2616         -DE/DX =    0.0                 !
 ! A44   A(18,20,35)           114.1768         -DE/DX =    0.0                 !
 ! A45   A(18,21,22)           111.1058         -DE/DX =    0.0                 !
 ! A46   A(19,23,24)           107.9275         -DE/DX =    0.0                 !
 ! A47   A(19,23,25)           109.0449         -DE/DX =    0.0                 !
 ! A48   A(19,23,35)           111.9029         -DE/DX =    0.0                 !
 ! A49   A(24,23,25)           108.7746         -DE/DX =    0.0                 !
 ! A50   A(24,23,35)           115.4128         -DE/DX =    0.0                 !
 ! A51   A(25,23,35)           103.5555         -DE/DX =    0.0                 !
 ! A52   A(23,24,26)           104.2018         -DE/DX =    0.0                 !
 ! A53   A(23,24,27)           108.7944         -DE/DX =    0.0                 !
 ! A54   A(23,24,28)           109.7382         -DE/DX =    0.0                 !
 ! A55   A(26,24,27)           110.8168         -DE/DX =    0.0                 !
 ! A56   A(26,24,28)           113.9758         -DE/DX =    0.0                 !
 ! A57   A(27,24,28)           109.125          -DE/DX =    0.0                 !
 ! A58   A(24,26,29)           103.0411         -DE/DX =    0.0                 !
 ! A59   A(24,26,30)           111.7206         -DE/DX =    0.0                 !
 ! A60   A(24,26,31)           110.857          -DE/DX =    0.0                 !
 ! A61   A(29,26,30)           112.4883         -DE/DX =    0.0                 !
 ! A62   A(29,26,31)           110.9477         -DE/DX =    0.0                 !
 ! A63   A(30,26,31)           107.8014         -DE/DX =    0.0                 !
 ! A64   A(19,29,26)           103.4609         -DE/DX =    0.0                 !
 ! A65   A(19,29,32)           108.5584         -DE/DX =    0.0                 !
 ! A66   A(19,29,33)           112.2231         -DE/DX =    0.0                 !
 ! A67   A(26,29,32)           110.4906         -DE/DX =    0.0                 !
 ! A68   A(26,29,33)           113.9613         -DE/DX =    0.0                 !
 ! A69   A(32,29,33)           108.0201         -DE/DX =    0.0                 !
 ! A70   A(8,35,23)             87.7362         -DE/DX =    0.0                 !
 ! A71   A(8,35,36)             89.8524         -DE/DX =    0.0                 !
 ! A72   A(8,35,37)             90.3977         -DE/DX =    0.0                 !
 ! A73   A(20,35,23)            82.3294         -DE/DX =    0.0                 !
 ! A74   A(20,35,36)            95.6055         -DE/DX =    0.0                 !
 ! A75   A(20,35,37)           102.9851         -DE/DX =    0.0                 !
 ! A76   A(23,35,36)           160.7102         -DE/DX =    0.0                 !
 ! A77   A(23,35,37)           100.1829         -DE/DX =    0.0                 !
 ! A78   A(36,35,37)            98.9689         -DE/DX =    0.0                 !
 ! A79   A(35,37,39)           117.2161         -DE/DX =    0.0                 !
 ! A80   A(35,37,40)           111.4014         -DE/DX =    0.0                 !
 ! A81   A(39,37,40)           106.5992         -DE/DX =    0.0                 !
 ! A82   A(40,38,41)           119.9774         -DE/DX =    0.0                 !
 ! A83   A(40,38,42)           101.7756         -DE/DX =    0.0                 !
 ! A84   A(41,38,42)           106.9434         -DE/DX =    0.0                 !
 ! A85   L(1,8,35,10,-1)       181.1115         -DE/DX =    0.0                 !
 ! A86   L(8,35,20,23,-1)      170.0657         -DE/DX =    0.0                 !
 ! A87   L(37,40,38,1,-1)      172.9015         -DE/DX =    0.0                 !
 ! A88   L(1,8,35,10,-2)       176.9714         -DE/DX =    0.0                 !
 ! A89   L(8,35,20,23,-2)      168.1049         -DE/DX =    0.0                 !
 ! A90   L(37,40,38,1,-2)      189.5524         -DE/DX =    0.0                 !
 ! D1    D(7,1,2,3)             69.5245         -DE/DX =    0.0                 !
 ! D2    D(7,1,2,6)           -173.1645         -DE/DX =    0.0                 !
 ! D3    D(7,1,2,16)           -55.1345         -DE/DX =    0.0                 !
 ! D4    D(8,1,2,3)           -109.8431         -DE/DX =    0.0                 !
 ! D5    D(8,1,2,6)              7.4679         -DE/DX =    0.0                 !
 ! D6    D(8,1,2,16)           125.4979         -DE/DX =    0.0                 !
 ! D7    D(2,1,7,17)             2.2924         -DE/DX =    0.0                 !
 ! D8    D(8,1,7,17)          -178.3281         -DE/DX =    0.0                 !
 ! D9    D(2,1,35,23)         -157.3251         -DE/DX =    0.0                 !
 ! D10   D(2,1,35,36)            3.4992         -DE/DX =    0.0                 !
 ! D11   D(2,1,35,37)          102.4661         -DE/DX =    0.0                 !
 ! D12   D(7,1,35,23)           24.0939         -DE/DX =    0.0                 !
 ! D13   D(7,1,35,36)         -175.0818         -DE/DX =    0.0                 !
 ! D14   D(7,1,35,37)          -76.1149         -DE/DX =    0.0                 !
 ! D15   D(1,2,3,4)            104.1615         -DE/DX =    0.0                 !
 ! D16   D(1,2,3,11)          -137.3523         -DE/DX =    0.0                 !
 ! D17   D(1,2,3,12)           -18.1411         -DE/DX =    0.0                 !
 ! D18   D(6,2,3,4)            -15.3871         -DE/DX =    0.0                 !
 ! D19   D(6,2,3,11)           103.0991         -DE/DX =    0.0                 !
 ! D20   D(6,2,3,12)          -137.6897         -DE/DX =    0.0                 !
 ! D21   D(16,2,3,4)          -132.838          -DE/DX =    0.0                 !
 ! D22   D(16,2,3,11)          -14.3519         -DE/DX =    0.0                 !
 ! D23   D(16,2,3,12)          104.8593         -DE/DX =    0.0                 !
 ! D24   D(1,2,6,5)           -132.0678         -DE/DX =    0.0                 !
 ! D25   D(1,2,6,13)           -12.4823         -DE/DX =    0.0                 !
 ! D26   D(1,2,6,43)           104.9243         -DE/DX =    0.0                 !
 ! D27   D(3,2,6,5)             -9.5159         -DE/DX =    0.0                 !
 ! D28   D(3,2,6,13)           110.0696         -DE/DX =    0.0                 !
 ! D29   D(3,2,6,43)          -132.5238         -DE/DX =    0.0                 !
 ! D30   D(16,2,6,5)           109.9445         -DE/DX =    0.0                 !
 ! D31   D(16,2,6,13)         -130.47           -DE/DX =    0.0                 !
 ! D32   D(16,2,6,43)          -13.0634         -DE/DX =    0.0                 !
 ! D33   D(2,3,4,5)             34.2993         -DE/DX =    0.0                 !
 ! D34   D(2,3,4,9)            154.2961         -DE/DX =    0.0                 !
 ! D35   D(2,3,4,10)           -84.1369         -DE/DX =    0.0                 !
 ! D36   D(11,3,4,5)           -82.4722         -DE/DX =    0.0                 !
 ! D37   D(11,3,4,9)            37.5246         -DE/DX =    0.0                 !
 ! D38   D(11,3,4,10)          159.0916         -DE/DX =    0.0                 !
 ! D39   D(12,3,4,5)           156.338          -DE/DX =    0.0                 !
 ! D40   D(12,3,4,9)           -83.6652         -DE/DX =    0.0                 !
 ! D41   D(12,3,4,10)           37.9018         -DE/DX =    0.0                 !
 ! D42   D(3,4,5,6)            -39.8641         -DE/DX =    0.0                 !
 ! D43   D(3,4,5,14)          -157.6546         -DE/DX =    0.0                 !
 ! D44   D(3,4,5,15)            75.3744         -DE/DX =    0.0                 !
 ! D45   D(9,4,5,6)           -160.2966         -DE/DX =    0.0                 !
 ! D46   D(9,4,5,14)            81.9129         -DE/DX =    0.0                 !
 ! D47   D(9,4,5,15)           -45.0581         -DE/DX =    0.0                 !
 ! D48   D(10,4,5,6)            79.2327         -DE/DX =    0.0                 !
 ! D49   D(10,4,5,14)          -38.5577         -DE/DX =    0.0                 !
 ! D50   D(10,4,5,15)         -165.5288         -DE/DX =    0.0                 !
 ! D51   D(4,5,6,2)             30.8593         -DE/DX =    0.0                 !
 ! D52   D(4,5,6,13)           -89.4709         -DE/DX =    0.0                 !
 ! D53   D(4,5,6,43)           153.7046         -DE/DX =    0.0                 !
 ! D54   D(14,5,6,2)           153.468          -DE/DX =    0.0                 !
 ! D55   D(14,5,6,13)           33.1377         -DE/DX =    0.0                 !
 ! D56   D(14,5,6,43)          -83.6867         -DE/DX =    0.0                 !
 ! D57   D(15,5,6,2)           -87.8544         -DE/DX =    0.0                 !
 ! D58   D(15,5,6,13)          151.8153         -DE/DX =    0.0                 !
 ! D59   D(15,5,6,43)           34.9909         -DE/DX =    0.0                 !
 ! D60   D(20,18,19,23)         -3.1843         -DE/DX =    0.0                 !
 ! D61   D(20,18,19,29)       -121.3729         -DE/DX =    0.0                 !
 ! D62   D(20,18,19,34)        115.9775         -DE/DX =    0.0                 !
 ! D63   D(21,18,19,23)        177.8563         -DE/DX =    0.0                 !
 ! D64   D(21,18,19,29)         59.6677         -DE/DX =    0.0                 !
 ! D65   D(21,18,19,34)        -62.9819         -DE/DX =    0.0                 !
 ! D66   D(19,18,20,35)          0.3506         -DE/DX =    0.0                 !
 ! D67   D(21,18,20,35)        179.2275         -DE/DX =    0.0                 !
 ! D68   D(19,18,21,22)        178.9101         -DE/DX =    0.0                 !
 ! D69   D(20,18,21,22)         -0.0506         -DE/DX =    0.0                 !
 ! D70   D(18,19,23,24)       -123.7624         -DE/DX =    0.0                 !
 ! D71   D(18,19,23,25)        118.2333         -DE/DX =    0.0                 !
 ! D72   D(18,19,23,35)          4.2768         -DE/DX =    0.0                 !
 ! D73   D(29,19,23,24)         -1.0632         -DE/DX =    0.0                 !
 ! D74   D(29,19,23,25)       -119.0676         -DE/DX =    0.0                 !
 ! D75   D(29,19,23,35)        126.976          -DE/DX =    0.0                 !
 ! D76   D(34,19,23,24)        119.9311         -DE/DX =    0.0                 !
 ! D77   D(34,19,23,25)          1.9267         -DE/DX =    0.0                 !
 ! D78   D(34,19,23,35)       -112.0298         -DE/DX =    0.0                 !
 ! D79   D(18,19,29,26)         97.3532         -DE/DX =    0.0                 !
 ! D80   D(18,19,29,32)       -145.2568         -DE/DX =    0.0                 !
 ! D81   D(18,19,29,33)        -25.9379         -DE/DX =    0.0                 !
 ! D82   D(23,19,29,26)        -22.1768         -DE/DX =    0.0                 !
 ! D83   D(23,19,29,32)         95.2132         -DE/DX =    0.0                 !
 ! D84   D(23,19,29,33)       -145.4679         -DE/DX =    0.0                 !
 ! D85   D(34,19,29,26)       -142.8187         -DE/DX =    0.0                 !
 ! D86   D(34,19,29,32)        -25.4287         -DE/DX =    0.0                 !
 ! D87   D(34,19,29,33)         93.8902         -DE/DX =    0.0                 !
 ! D88   D(18,20,35,23)          1.8069         -DE/DX =    0.0                 !
 ! D89   D(18,20,35,36)       -158.8823         -DE/DX =    0.0                 !
 ! D90   D(18,20,35,37)        100.5504         -DE/DX =    0.0                 !
 ! D91   D(19,23,24,26)         24.0951         -DE/DX =    0.0                 !
 ! D92   D(19,23,24,27)        -94.1573         -DE/DX =    0.0                 !
 ! D93   D(19,23,24,28)        146.5156         -DE/DX =    0.0                 !
 ! D94   D(25,23,24,26)        142.2729         -DE/DX =    0.0                 !
 ! D95   D(25,23,24,27)         24.0205         -DE/DX =    0.0                 !
 ! D96   D(25,23,24,28)        -95.3066         -DE/DX =    0.0                 !
 ! D97   D(35,23,24,26)       -101.9046         -DE/DX =    0.0                 !
 ! D98   D(35,23,24,27)        139.843          -DE/DX =    0.0                 !
 ! D99   D(35,23,24,28)         20.5159         -DE/DX =    0.0                 !
 ! D100  D(19,23,35,8)         164.6677         -DE/DX =    0.0                 !
 ! D101  D(19,23,35,20)         -3.4372         -DE/DX =    0.0                 !
 ! D102  D(19,23,35,36)         81.6032         -DE/DX =    0.0                 !
 ! D103  D(19,23,35,37)       -105.3347         -DE/DX =    0.0                 !
 ! D104  D(24,23,35,8)         -71.3924         -DE/DX =    0.0                 !
 ! D105  D(24,23,35,20)        120.5027         -DE/DX =    0.0                 !
 ! D106  D(24,23,35,36)       -154.457          -DE/DX =    0.0                 !
 ! D107  D(24,23,35,37)         18.6051         -DE/DX =    0.0                 !
 ! D108  D(25,23,35,8)          47.3638         -DE/DX =    0.0                 !
 ! D109  D(25,23,35,20)       -120.7411         -DE/DX =    0.0                 !
 ! D110  D(25,23,35,36)        -35.7007         -DE/DX =    0.0                 !
 ! D111  D(25,23,35,37)        137.3614         -DE/DX =    0.0                 !
 ! D112  D(23,24,26,29)        -37.591          -DE/DX =    0.0                 !
 ! D113  D(23,24,26,30)       -158.5817         -DE/DX =    0.0                 !
 ! D114  D(23,24,26,31)         81.1574         -DE/DX =    0.0                 !
 ! D115  D(27,24,26,29)         79.2655         -DE/DX =    0.0                 !
 ! D116  D(27,24,26,30)        -41.7252         -DE/DX =    0.0                 !
 ! D117  D(27,24,26,31)       -161.9862         -DE/DX =    0.0                 !
 ! D118  D(28,24,26,29)       -157.1825         -DE/DX =    0.0                 !
 ! D119  D(28,24,26,30)         81.8268         -DE/DX =    0.0                 !
 ! D120  D(28,24,26,31)        -38.4342         -DE/DX =    0.0                 !
 ! D121  D(24,26,29,19)         36.6            -DE/DX =    0.0                 !
 ! D122  D(24,26,29,32)        -79.4282         -DE/DX =    0.0                 !
 ! D123  D(24,26,29,33)        158.7372         -DE/DX =    0.0                 !
 ! D124  D(30,26,29,19)        157.0661         -DE/DX =    0.0                 !
 ! D125  D(30,26,29,32)         41.038          -DE/DX =    0.0                 !
 ! D126  D(30,26,29,33)        -80.7966         -DE/DX =    0.0                 !
 ! D127  D(31,26,29,19)        -82.0852         -DE/DX =    0.0                 !
 ! D128  D(31,26,29,32)        161.8867         -DE/DX =    0.0                 !
 ! D129  D(31,26,29,33)         40.0521         -DE/DX =    0.0                 !
 ! D130  D(8,35,37,39)         166.7946         -DE/DX =    0.0                 !
 ! D131  D(8,35,37,40)         -70.0719         -DE/DX =    0.0                 !
 ! D132  D(20,35,37,39)         -5.3671         -DE/DX =    0.0                 !
 ! D133  D(20,35,37,40)        117.7664         -DE/DX =    0.0                 !
 ! D134  D(23,35,37,39)         79.0232         -DE/DX =    0.0                 !
 ! D135  D(23,35,37,40)       -157.8434         -DE/DX =    0.0                 !
 ! D136  D(36,35,37,39)       -103.2921         -DE/DX =    0.0                 !
 ! D137  D(36,35,37,40)         19.8414         -DE/DX =    0.0                 !
 ! D138  D(35,37,38,41)       -145.2322         -DE/DX =    0.0                 !
 ! D139  D(35,37,38,42)        -28.7596         -DE/DX =    0.0                 !
 ! D140  D(39,37,38,41)        -18.3467         -DE/DX =    0.0                 !
 ! D141  D(39,37,38,42)         98.1259         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   41       0.035 Angstoms.
 Leave Link  103 at Thu Sep  1 04:09:03 2022, MaxMem=  1073741824 cpu:        17.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.820543    1.640254   -0.474360
      2          6           0        3.224440    1.242624   -0.871652
      3          6           0        4.250455    1.332269    0.285615
      4          6           0        4.481961   -0.117637    0.706146
      5          6           0        4.372288   -0.882857   -0.595840
      6          7           0        3.228652   -0.194840   -1.293118
      7          8           0        1.593294    2.896444   -0.206781
      8          8           0        0.927284    0.831777   -0.390830
      9          1           0        5.453603   -0.256778    1.164791
     10          1           0        3.720992   -0.451576    1.405248
     11          1           0        5.162039    1.775677   -0.096975
     12          1           0        3.894398    1.950323    1.101092
     13          1           0        2.345655   -0.650237   -1.028863
     14          1           0        4.130312   -1.932114   -0.497556
     15          1           0        5.250165   -0.764637   -1.217788
     16          1           0        3.525905    1.849513   -1.717169
     17          1           0        2.350474    3.476373   -0.321894
     18          6           0       -3.395444   -0.866071   -0.675402
     19          6           0       -3.324856    0.632951   -0.771066
     20          8           0       -2.416949   -1.560397   -0.439752
     21          8           0       -4.575653   -1.366902   -0.884182
     22          1           0       -4.559429   -2.328939   -0.827496
     23          7           0       -1.937921    1.065027   -0.460291
     24          6           0       -2.002400    2.042037    0.674805
     25          1           0       -1.549002    1.530136   -1.267694
     26          6           0       -3.301616    1.705471    1.382251
     27          1           0       -2.033663    3.047958    0.268916
     28          1           0       -1.124127    1.938057    1.296305
     29          6           0       -4.240044    1.359160    0.231811
     30          1           0       -3.662571    2.537711    1.975571
     31          1           0       -3.171355    0.855145    2.047023
     32          1           0       -4.616732    2.262402   -0.235977
     33          1           0       -5.089342    0.753915    0.523933
     34          1           0       -3.585048    0.884110   -1.794897
     35         29           0       -0.699253   -0.514036   -0.179271
     36         17           0        0.690856   -2.254940   -0.624938
     37          8           0       -0.487624   -0.455675    1.969415
     38          8           0        1.815540   -1.778682    2.426050
     39          1           0       -1.203217   -0.819148    2.489427
     40          1           0        0.326681   -0.909619    2.259696
     41          1           0        1.963474   -2.330491    3.192606
     42          1           0        1.788853   -2.360858    1.663202
     43          1           0        3.296411   -0.284536   -2.300826
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512242   0.000000
     3  C    2.564544   1.549197   0.000000
     4  C    3.401017   2.433335   1.527307   0.000000
     5  C    3.590577   2.431316   2.387171   1.514185   0.000000
     6  N    2.453712   1.497983   2.422507   2.360890   1.505811
     7  O    1.304321   2.416156   3.122436   4.273467   4.707153
     8  O    1.207694   2.382626   3.428051   3.839332   3.853576
     9  H    4.414144   3.371124   2.178436   1.083422   2.158944
    10  H    3.394169   2.881172   2.171638   1.085971   2.148149
    11  H    3.365465   2.153732   1.083500   2.166137   2.817868
    12  H    2.622797   2.200319   1.083407   2.185789   3.336895
    13  H    2.414449   2.092821   3.047367   2.803163   2.085392
    14  H    4.254102   3.322577   3.359165   2.205648   1.081274
    15  H    4.254232   2.872711   2.767066   2.170316   1.082342
    16  H    2.120524   1.083556   2.191725   3.264380   3.072391
    17  H    1.917135   2.460830   2.928511   4.303140   4.813072
    18  C    5.790389   6.950393   8.013490   8.032580   7.768157
    19  C    5.251460   6.578381   7.680557   7.980723   7.846936
    20  O    5.310528   6.314169   7.303968   7.140701   6.824746
    21  O    7.079708   8.225037   9.303447   9.280635   8.965661
    22  H    7.522183   8.564264   9.605077   9.433379   9.050987
    23  N    3.802255   5.181769   6.238894   6.631302   6.605404
    24  C    4.012095   5.509123   6.305032   6.834626   7.127845
    25  H    3.463429   4.798464   6.007131   6.556197   6.429276
    26  C    5.448649   6.919805   7.640397   8.022775   8.336731
    27  H    4.170012   5.675189   6.514139   7.257102   7.565402
    28  H    3.448916   4.908533   5.502236   6.000199   6.461295
    29  C    6.108061   7.546504   8.490712   8.858854   8.937779
    30  H    6.072243   7.564050   8.180772   8.660007   9.103373
    31  H    5.647373   7.040952   7.642871   7.830550   8.179971
    32  H    6.471662   7.932717   8.931081   9.451899   9.530196
    33  H    7.037663   8.444256   9.360721   9.612630   9.667231
    34  H    5.615691   6.881136   8.119389   8.505019   8.238877
    35  Cu   3.328275   4.354378   5.303261   5.271251   5.101969
    36  Cl   4.058497   4.325837   5.134970   4.551080   3.928918
    37  O    3.961387   4.973459   5.336789   5.138764   5.511965
    38  O    4.483472   4.689150   4.493138   3.581473   4.058482
    39  H    4.896511   5.928904   6.263220   5.999455   6.372534
    40  H    4.025982   4.778545   4.931436   4.506341   4.951943
    41  H    5.406836   5.556562   5.205448   4.173965   4.717028
    42  H    4.536416   4.633733   4.647194   3.633295   3.736562
    43  H    3.036278   2.092830   3.195925   3.236551   2.102968
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.662043   0.000000
     8  O    2.676632   2.177221   0.000000
     9  H    3.315955   5.169720   4.908408   0.000000
    10  H    2.754903   4.281936   3.560575   1.760030   0.000000
    11  H    3.008601   3.742208   4.348614   2.409967   3.048598
    12  H    3.282862   2.810829   3.504389   2.703049   2.427283
    13  H    1.028057   3.717635   2.148307   3.824431   2.802840
    14  H    2.112825   5.462232   4.232005   2.705781   2.445444
    15  H    2.101632   5.272415   4.681847   2.444585   3.052327
    16  H    2.108923   2.666893   3.089949   4.056867   3.883627
    17  H    3.897727   0.960672   3.004016   5.077013   4.504456
    18  C    6.686612   6.266070   4.652918   9.058873   7.425939
    19  C    6.626179   5.443346   4.273735   9.033300   7.453625
    20  O    5.870758   5.999980   4.112030   8.137541   6.504447
    21  O    7.902414   7.529335   5.946419  10.296438   8.655266
    22  H    8.088596   8.096042   6.347032  10.417478   8.779237
    23  N    5.382783   3.985955   2.875523   7.682622   6.148465
    24  C    6.019987   3.799502   3.344153   7.817711   6.285608
    25  H    5.079584   3.586970   2.718196   7.625386   6.232547
    26  C    7.308433   5.282384   4.668057   8.975052   7.346455
    27  H    6.375551   3.661156   3.756852   8.233044   6.830377
    28  H    5.495548   3.249946   2.877250   6.935497   5.403461
    29  C    7.779572   6.048424   5.231357   9.871600   8.248261
    30  H    8.101860   5.702234   5.438460   9.569282   7.986120
    31  H    7.295143   5.652293   4.768912   8.740973   7.044420
    32  H    8.288887   6.242378   5.727721  10.474734   8.920591
    33  H    8.566846   7.055636   6.086267  10.610650   8.935990
    34  H    6.916822   5.778133   4.726022   9.579070   8.087225
    35  Cu   4.095239   4.109489   2.121696   6.303200   4.696081
    36  Cl   3.336298   5.246523   3.104597   5.466218   4.068845
    37  O    4.952057   4.505857   3.038133   5.998762   4.246263
    38  O    4.282249   5.370102   3.941866   4.140346   2.536532
    39  H    5.859938   5.375466   3.944677   6.810592   5.055531
    40  H    4.642718   4.708920   3.227766   5.283024   3.530047
    41  H    5.126734   6.246096   4.890260   4.537986   3.132705
    42  H    3.937574   5.583395   3.892848   4.255110   2.728563
    43  H    1.013958   4.171842   3.241450   4.082248   3.734053
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.752935   0.000000
    13  H    3.832166   3.701112   0.000000
    14  H    3.869450   4.205312   2.260641   0.000000
    15  H    2.777982   3.819204   2.912895   1.770822   0.000000
    16  H    2.303782   2.844037   2.848772   4.019138   3.171157
    17  H    3.293608   2.595654   4.186734   5.696527   5.215075
    18  C    8.974627   8.014350   5.756017   7.602965   8.663199
    19  C    8.589972   7.573512   5.819599   7.888846   8.699644
    20  O    8.287820   7.384610   4.884449   6.558059   7.747465
    21  O   10.262463   9.310588   6.959816   8.732856   9.849910
    22  H   10.577734   9.669473   7.109062   8.705051   9.941202
    23  N    7.144681   6.102263   4.649132   6.768138   7.455874
    24  C    7.210810   5.912897   5.390399   7.401247   8.003688
    25  H    6.816813   5.951328   4.469834   6.695886   7.176151
    26  C    8.592235   7.205666   6.576815   8.485237   9.273327
    27  H    7.316468   6.085986   5.877015   7.961356   8.354659
    28  H    6.440767   5.022335   4.913762   6.767960   7.365923
    29  C    9.417046   8.202089   6.999886   9.023708   9.832391
    30  H    9.096697   7.630041   7.435618   9.317978  10.026960
    31  H    8.653876   7.212425   6.493431   8.219370   9.176312
    32  H    9.791863   8.621165   7.588608   9.704286  10.367380
    33  H   10.320869   9.081415   7.724118   9.657132  10.594574
    34  H    8.954851   8.091086   6.173675   8.315106   9.006243
    35  Cu   6.293195   5.367870   3.164147   5.043506   6.044576
    36  Cl   6.042855   5.561124   2.340211   3.456920   4.833195
    37  O    6.416198   5.073946   4.129769   5.439774   6.570840
    38  O    5.495288   4.470195   3.672987   3.732181   5.109060
    39  H    7.344323   5.965159   5.000139   6.213476   7.442618
    40  H    6.012105   4.717015   3.867577   4.807862   6.029479
    41  H    6.157336   5.140843   4.559618   4.297811   5.718900
    42  H    5.620279   4.830690   3.237818   3.214829   4.777940
    43  H    3.547112   4.114029   1.629590   2.581024   2.284868
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.444403   0.000000
    18  C    7.507645   7.210920   0.000000
    19  C    7.021970   6.363661   1.503729   0.000000
    20  O    6.969705   6.936229   1.222731   2.396840   0.000000
    21  O    8.756394   8.470225   1.298966   2.361503   2.212456
    22  H    9.144593   9.039028   1.875626   3.209383   2.308943
    23  N    5.661144   4.921796   2.428947   1.485550   2.668847
    24  C    6.026670   4.690228   3.495815   2.413495   3.793629
    25  H    5.104773   4.459629   3.082526   2.050668   3.315150
    26  C    7.499479   6.163304   3.294780   2.405746   3.842945
    27  H    6.024085   4.444463   4.250390   2.929335   4.678254
    28  H    5.541810   4.130113   4.112134   3.289458   4.113935
    29  C    8.021778   6.944358   2.547163   1.539711   3.506920
    30  H    8.110742   6.505086   4.322586   3.359491   4.917301
    31  H    7.746690   6.555395   3.228684   2.831000   3.547960
    32  H    8.286552   7.072698   3.387032   2.147178   4.415242
    33  H    8.969133   7.967312   2.632879   2.192046   3.664207
    34  H    7.176607   6.642288   2.086229   1.085823   3.029272
    35  Cu   5.079710   5.024394   2.763968   2.925678   2.028103
    36  Cl   5.106564   5.974455   4.316173   4.948455   3.189849
    37  O    5.917195   5.363385   3.952075   4.092094   3.278230
    38  O    5.766750   5.954238   6.132391   6.516225   5.116095
    39  H    6.868900   6.243697   3.850222   4.152200   3.256176
    40  H    5.802007   5.476976   4.740349   4.989866   3.903593
    41  H    6.634720   6.798613   6.769343   7.242867   5.742401
    42  H    5.671991   6.191065   5.880510   6.406136   4.769898
    43  H    2.224295   4.353781   6.910941   6.857341   6.142793
                   21         22         23         24         25
    21  O    0.000000
    22  H    0.963842   0.000000
    23  N    3.612698   4.304200   0.000000
    24  C    4.546750   5.282114   1.499049   0.000000
    25  H    4.207199   4.914153   1.009695   2.059347   0.000000
    26  C    4.024844   4.768809   2.380083   1.517142   3.181919
    27  H    5.223250   6.040913   2.114929   1.085173   2.213560
    28  H    5.252647   5.875294   2.123692   1.080942   2.630780
    29  C    2.964707   3.850482   2.421835   2.381096   3.085361
    30  H    4.925231   5.687338   3.328159   2.166531   4.000144
    31  H    3.937195   4.508658   2.802148   2.158275   3.751665
    32  H    3.686964   4.629642   2.942796   2.777196   3.318376
    33  H    2.597022   3.407514   3.316164   3.348318   4.043075
    34  H    2.622547   3.494132   2.127659   3.153569   2.200177
    35  Cu   4.031222   4.314513   2.026502   2.993517   2.466855
    36  Cl   5.347143   5.254711   4.237895   5.235166   4.444873
    37  O    5.068070   5.283126   3.212377   3.195173   3.943202
    38  O    7.209337   7.178340   5.523234   5.678152   5.992676
    39  H    4.801520   4.954352   3.576415   3.481082   4.444622
    40  H    5.841742   5.951411   4.052897   4.080290   4.681140
    41  H    7.765879   7.662211   6.331989   6.417669   6.865581
    42  H    6.927052   6.819478   5.489514   5.893727   5.905190
    43  H    8.071418   8.250121   5.710265   6.507282   5.276214
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.156268   0.000000
    28  H    2.191561   1.764841   0.000000
    29  C    1.524498   2.778765   3.343233   0.000000
    30  H    1.083947   2.413787   2.695308   2.182466   0.000000
    31  H    1.087172   3.043754   2.434629   2.165900   1.754259
    32  H    2.158325   2.746682   3.827712   1.084696   2.424286
    33  H    2.199576   3.829471   4.209713   1.083035   2.706447
    34  H    3.293819   3.368733   4.089311   2.182255   4.117869
    35  Cu   3.759901   3.830055   2.893199   4.026791   4.768412
    36  Cl   5.971055   6.028491   4.956466   6.173290   6.977426
    37  O    3.596369   4.190153   2.566743   4.515922   4.363564
    38  O    6.278067   6.539575   4.871562   7.164554   6.988840
    39  H    3.464509   4.535948   3.005325   4.366255   4.192967
    40  H    4.557756   5.019646   3.337997   5.487682   5.280051
    41  H    6.876594   7.311141   5.599084   7.801504   7.538763
    42  H    6.521261   6.768379   5.205837   7.227380   7.335638
    43  H    7.814035   6.791081   6.117224   8.118752   8.641764
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.046568   0.000000
    33  H    2.451270   1.753955   0.000000
    34  H    3.864238   2.322562   2.767097   0.000000
    35  Cu   3.597545   4.801923   4.623318   3.590664   0.000000
    36  Cl   5.632822   6.980556   6.616933   5.431923   2.271953
    37  O    2.987757   5.413061   4.972760   5.055601   2.159871
    38  O    5.652418   8.049278   7.596676   7.353448   3.835520
    39  H    2.621555   5.345640   4.630298   5.189378   2.732952
    40  H    3.923758   6.381805   5.925666   5.912598   2.675367
    41  H    6.150375   8.726337   8.147244   8.123727   4.664674
    42  H    5.923991   8.124835   7.636054   7.167083   3.605015
    43  H    7.876209   8.565532   8.909462   6.998298   4.529790
                   36         37         38         39         40
    36  Cl   0.000000
    37  O    3.369990   0.000000
    38  O    3.286376   2.695074   0.000000
    39  H    3.917688   0.956347   3.168219   0.000000
    40  H    3.203690   0.976432   1.731949   1.549693   0.000000
    41  H    4.024787   3.319489   0.956026   3.578624   2.359723
    42  H    2.540158   2.984264   0.959988   3.465833   2.144726
    43  H    3.671513   5.708166   5.173858   6.593860   5.477991
                   41         42         43
    41  H    0.000000
    42  H    1.539639   0.000000
    43  H    6.011692   4.722008   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.16D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.826280    1.632127   -0.495626
      2          6           0        3.227826    1.226672   -0.893308
      3          6           0        4.258252    1.327536    0.259107
      4          6           0        4.488049   -0.117864    0.695773
      5          6           0        4.371918   -0.898040   -0.596743
      6          7           0        3.227289   -0.215639   -1.297897
      7          8           0        1.602816    2.891881   -0.241978
      8          8           0        0.931527    0.826722   -0.399387
      9          1           0        5.461043   -0.253833    1.152499
     10          1           0        3.728890   -0.441853    1.401494
     11          1           0        5.169424    1.764353   -0.131955
     12          1           0        3.906554    1.955915    1.068563
     13          1           0        2.344245   -0.665895   -1.025125
     14          1           0        4.127957   -1.945519   -0.485284
     15          1           0        5.247784   -0.789117   -1.223209
     16          1           0        3.527562    1.822921   -1.746969
     17          1           0        2.360866    3.468696   -0.366625
     18          6           0       -3.395995   -0.864494   -0.648377
     19          6           0       -3.322406    0.633139   -0.761870
     20          8           0       -2.418202   -1.558238   -0.408143
     21          8           0       -4.578074   -1.365047   -0.846994
     22          1           0       -4.563793   -2.326388   -0.779088
     23          7           0       -1.933385    1.065668   -0.461206
     24          6           0       -1.991540    2.056058    0.662579
     25          1           0       -1.546374    1.520395   -1.275411
     26          6           0       -3.288916    1.730768    1.378622
     27          1           0       -2.022034    3.057222    0.245036
     28          1           0       -1.111241    1.957369    1.282072
     29          6           0       -4.232305    1.373135    0.235727
     30          1           0       -3.645845    2.570724    1.963444
     31          1           0       -3.158134    0.887996    2.052846
     32          1           0       -4.608677    2.271688   -0.241255
     33          1           0       -5.081883    0.773291    0.538001
     34          1           0       -3.585767    0.872873   -1.787628
     35         29           0       -0.697233   -0.512810   -0.166172
     36         17           0        0.687347   -2.261980   -0.596420
     37          8           0       -0.477640   -0.429753    1.980902
     38          8           0        1.824211   -1.752560    2.444681
     39          1           0       -1.192143   -0.785476    2.507728
     40          1           0        0.336701   -0.882117    2.273537
     41          1           0        1.973705   -2.295683    3.217116
     42          1           0        1.793441   -2.343575    1.688816
     43          1           0        3.291172   -0.317294   -2.304723
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4624964      0.1726848      0.1510553
 Leave Link  202 at Thu Sep  1 04:09:04 2022, MaxMem=  1073741824 cpu:         2.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.43825-102.76721 -39.83875 -34.90833 -34.89296
 Alpha  occ. eigenvalues --  -34.86628 -19.80825 -19.80272 -19.76572 -19.76390
 Alpha  occ. eigenvalues --  -19.73964 -19.73451 -14.95536 -14.88646 -10.81253
 Alpha  occ. eigenvalues --  -10.79778 -10.70704 -10.68013 -10.66835 -10.64200
 Alpha  occ. eigenvalues --  -10.63466 -10.61857 -10.61845 -10.60805  -9.84523
 Alpha  occ. eigenvalues --   -7.49558  -7.49283  -7.49275  -4.82221  -3.28239
 Alpha  occ. eigenvalues --   -3.25262  -3.19905  -1.32724  -1.32452  -1.23743
 Alpha  occ. eigenvalues --   -1.22791  -1.19065  -1.17436  -1.16858  -1.10895
 Alpha  occ. eigenvalues --   -0.95427  -0.92609  -0.92103  -0.90314  -0.88887
 Alpha  occ. eigenvalues --   -0.80342  -0.79707  -0.76922  -0.74134  -0.72647
 Alpha  occ. eigenvalues --   -0.71265  -0.70766  -0.68753  -0.68716  -0.65928
 Alpha  occ. eigenvalues --   -0.65762  -0.65108  -0.64197  -0.63806  -0.61801
 Alpha  occ. eigenvalues --   -0.61180  -0.59208  -0.58881  -0.58397  -0.57844
 Alpha  occ. eigenvalues --   -0.57545  -0.56633  -0.56185  -0.55403  -0.54900
 Alpha  occ. eigenvalues --   -0.53621  -0.52246  -0.51679  -0.51127  -0.50783
 Alpha  occ. eigenvalues --   -0.50030  -0.48964  -0.48596  -0.47808  -0.46644
 Alpha  occ. eigenvalues --   -0.45609  -0.45563  -0.45368  -0.44996  -0.44641
 Alpha  occ. eigenvalues --   -0.43945  -0.43446  -0.42995  -0.42348  -0.41447
 Alpha  occ. eigenvalues --   -0.41078  -0.39417  -0.37802  -0.36369  -0.36125
 Alpha virt. eigenvalues --   -0.01118  -0.00572  -0.00093   0.01023   0.01399
 Alpha virt. eigenvalues --    0.01577   0.02399   0.02634   0.02971   0.03791
 Alpha virt. eigenvalues --    0.04047   0.04527   0.04672   0.04754   0.05081
 Alpha virt. eigenvalues --    0.05545   0.05788   0.06799   0.06928   0.07320
 Alpha virt. eigenvalues --    0.07548   0.08194   0.08572   0.09234   0.09572
 Alpha virt. eigenvalues --    0.09645   0.10287   0.10580   0.10765   0.10951
 Alpha virt. eigenvalues --    0.11249   0.11565   0.11985   0.12130   0.12624
 Alpha virt. eigenvalues --    0.12824   0.12958   0.13343   0.13454   0.13831
 Alpha virt. eigenvalues --    0.13875   0.14431   0.14687   0.14805   0.15115
 Alpha virt. eigenvalues --    0.15327   0.15554   0.15965   0.16048   0.16311
 Alpha virt. eigenvalues --    0.16511   0.16788   0.16989   0.17041   0.17443
 Alpha virt. eigenvalues --    0.17541   0.17971   0.18347   0.18674   0.18814
 Alpha virt. eigenvalues --    0.19221   0.19430   0.19559   0.19778   0.20313
 Alpha virt. eigenvalues --    0.20634   0.20924   0.21345   0.21646   0.21800
 Alpha virt. eigenvalues --    0.21966   0.22235   0.22391   0.22926   0.23665
 Alpha virt. eigenvalues --    0.23978   0.24319   0.24657   0.24826   0.25393
 Alpha virt. eigenvalues --    0.25534   0.25789   0.26155   0.26366   0.26951
 Alpha virt. eigenvalues --    0.27009   0.27672   0.27812   0.28260   0.28496
 Alpha virt. eigenvalues --    0.29182   0.29393   0.29861   0.30274   0.30661
 Alpha virt. eigenvalues --    0.31080   0.31249   0.31789   0.32157   0.32422
 Alpha virt. eigenvalues --    0.32514   0.32602   0.33180   0.33373   0.33765
 Alpha virt. eigenvalues --    0.34273   0.34694   0.35241   0.35784   0.36130
 Alpha virt. eigenvalues --    0.36512   0.36621   0.37213   0.37389   0.37902
 Alpha virt. eigenvalues --    0.38160   0.38899   0.39537   0.40017   0.40148
 Alpha virt. eigenvalues --    0.40480   0.41068   0.41636   0.41950   0.42262
 Alpha virt. eigenvalues --    0.42516   0.42733   0.43184   0.43555   0.44488
 Alpha virt. eigenvalues --    0.44620   0.45250   0.46105   0.46340   0.46579
 Alpha virt. eigenvalues --    0.48016   0.48144   0.48500   0.48939   0.49509
 Alpha virt. eigenvalues --    0.49796   0.50184   0.50831   0.52615   0.53725
 Alpha virt. eigenvalues --    0.54998   0.55787   0.56404   0.56911   0.58251
 Alpha virt. eigenvalues --    0.60384   0.62197   0.64193   0.67417   0.69276
 Alpha virt. eigenvalues --    0.73939   0.74789   0.75463   0.75686   0.76183
 Alpha virt. eigenvalues --    0.76804   0.77067   0.78265   0.79192   0.79911
 Alpha virt. eigenvalues --    0.80307   0.81252   0.81419   0.82666   0.83627
 Alpha virt. eigenvalues --    0.83911   0.85541   0.86182   0.86399   0.87294
 Alpha virt. eigenvalues --    0.87948   0.88859   0.89131   0.90828   0.91694
 Alpha virt. eigenvalues --    0.92101   0.92762   0.93029   0.94603   0.95881
 Alpha virt. eigenvalues --    0.96398   0.98448   1.00163   1.00871   1.02481
 Alpha virt. eigenvalues --    1.02660   1.02974   1.03324   1.04562   1.05533
 Alpha virt. eigenvalues --    1.07253   1.08014   1.08244   1.09922   1.10905
 Alpha virt. eigenvalues --    1.11184   1.11675   1.12953   1.13636   1.14862
 Alpha virt. eigenvalues --    1.15313   1.15728   1.17383   1.17982   1.19049
 Alpha virt. eigenvalues --    1.19214   1.19690   1.20798   1.20893   1.22119
 Alpha virt. eigenvalues --    1.22679   1.23200   1.23597   1.24781   1.25002
 Alpha virt. eigenvalues --    1.26349   1.27501   1.27760   1.28426   1.29625
 Alpha virt. eigenvalues --    1.30685   1.31432   1.32230   1.32857   1.33718
 Alpha virt. eigenvalues --    1.34623   1.36201   1.37172   1.38425   1.38891
 Alpha virt. eigenvalues --    1.41158   1.41243   1.42406   1.42915   1.43181
 Alpha virt. eigenvalues --    1.44077   1.45866   1.46283   1.46995   1.47716
 Alpha virt. eigenvalues --    1.49110   1.50925   1.51648   1.52590   1.55750
 Alpha virt. eigenvalues --    1.56098   1.58239   1.59961   1.62058   1.62434
 Alpha virt. eigenvalues --    1.63394   1.63868   1.64364   1.65675   1.66587
 Alpha virt. eigenvalues --    1.66884   1.68655   1.69464   1.69689   1.71460
 Alpha virt. eigenvalues --    1.71888   1.73579   1.74435   1.75731   1.76971
 Alpha virt. eigenvalues --    1.78195   1.79413   1.79717   1.80359   1.82283
 Alpha virt. eigenvalues --    1.84382   1.84562   1.84815   1.87276   1.88464
 Alpha virt. eigenvalues --    1.89113   1.89547   1.90020   1.91001   1.91352
 Alpha virt. eigenvalues --    1.92742   1.93047   1.94606   1.94840   1.95786
 Alpha virt. eigenvalues --    1.96361   1.98564   2.00163   2.01127   2.02839
 Alpha virt. eigenvalues --    2.03880   2.04568   2.07112   2.07699   2.09406
 Alpha virt. eigenvalues --    2.10364   2.12383   2.13927   2.14783   2.15440
 Alpha virt. eigenvalues --    2.16159   2.18088   2.19183   2.19633   2.21717
 Alpha virt. eigenvalues --    2.23221   2.24267   2.24892   2.25180   2.26744
 Alpha virt. eigenvalues --    2.29552   2.31763   2.32654   2.33174   2.33632
 Alpha virt. eigenvalues --    2.35828   2.37261   2.38027   2.38257   2.39068
 Alpha virt. eigenvalues --    2.39782   2.40666   2.42112   2.43117   2.44321
 Alpha virt. eigenvalues --    2.46085   2.46936   2.47876   2.49041   2.49337
 Alpha virt. eigenvalues --    2.49991   2.50276   2.50550   2.51370   2.52585
 Alpha virt. eigenvalues --    2.53695   2.54294   2.54607   2.56064   2.57031
 Alpha virt. eigenvalues --    2.58004   2.58166   2.58762   2.59885   2.61057
 Alpha virt. eigenvalues --    2.61422   2.62222   2.62569   2.63561   2.63668
 Alpha virt. eigenvalues --    2.66041   2.67194   2.67711   2.68616   2.69082
 Alpha virt. eigenvalues --    2.70226   2.70951   2.71964   2.72571   2.72878
 Alpha virt. eigenvalues --    2.73646   2.74374   2.74791   2.75751   2.76565
 Alpha virt. eigenvalues --    2.76917   2.78723   2.79786   2.80106   2.81210
 Alpha virt. eigenvalues --    2.83087   2.83499   2.83676   2.84547   2.85714
 Alpha virt. eigenvalues --    2.86656   2.87949   2.89357   2.90128   2.90959
 Alpha virt. eigenvalues --    2.92600   2.93459   2.94197   2.95797   2.96213
 Alpha virt. eigenvalues --    2.99069   3.00730   3.01785   3.02443   3.03483
 Alpha virt. eigenvalues --    3.05706   3.06530   3.08231   3.09967   3.11559
 Alpha virt. eigenvalues --    3.14396   3.14655   3.16646   3.17937   3.19328
 Alpha virt. eigenvalues --    3.19870   3.22264   3.22758   3.36661   3.38396
 Alpha virt. eigenvalues --    3.43320   3.45559   3.46275   3.46723   3.48954
 Alpha virt. eigenvalues --    3.49271   3.49639   3.54187   3.55324   3.56899
 Alpha virt. eigenvalues --    3.61465   3.63941   3.64643   3.65744   3.66665
 Alpha virt. eigenvalues --    3.67597   3.68308   3.69621   3.71168   3.72159
 Alpha virt. eigenvalues --    3.73720   3.75361   3.84850   4.05969   4.13365
 Alpha virt. eigenvalues --    4.24307   4.46176   4.54104   4.55982   4.56800
 Alpha virt. eigenvalues --    4.59740   4.63632   4.65249   4.66177   4.69252
 Alpha virt. eigenvalues --    4.71221   4.81020   4.84410   4.89848   4.92001
 Alpha virt. eigenvalues --    4.93083   4.99054   5.00461   5.05356   5.11266
 Alpha virt. eigenvalues --   41.39207
  Beta  occ. eigenvalues -- -325.43779-102.76672 -39.80971 -34.86875 -34.86349
  Beta  occ. eigenvalues --  -34.85762 -19.80828 -19.80266 -19.76390 -19.76293
  Beta  occ. eigenvalues --  -19.73954 -19.73451 -14.95537 -14.88424 -10.81239
  Beta  occ. eigenvalues --  -10.79780 -10.70704 -10.68020 -10.66835 -10.64209
  Beta  occ. eigenvalues --  -10.63466 -10.61857 -10.61845 -10.60804  -9.84475
  Beta  occ. eigenvalues --   -7.49399  -7.49254  -7.49243  -4.75588  -3.17636
  Beta  occ. eigenvalues --   -3.17034  -3.16310  -1.32682  -1.32334  -1.23648
  Beta  occ. eigenvalues --   -1.22527  -1.19050  -1.17428  -1.16853  -1.10557
  Beta  occ. eigenvalues --   -0.95425  -0.92487  -0.92087  -0.90288  -0.88469
  Beta  occ. eigenvalues --   -0.80243  -0.79658  -0.76889  -0.74116  -0.72468
  Beta  occ. eigenvalues --   -0.71028  -0.70757  -0.68747  -0.66705  -0.65751
  Beta  occ. eigenvalues --   -0.65497  -0.64779  -0.63797  -0.63166  -0.61208
  Beta  occ. eigenvalues --   -0.58710  -0.58306  -0.58215  -0.57780  -0.56453
  Beta  occ. eigenvalues --   -0.55639  -0.55078  -0.54167  -0.53655  -0.52358
  Beta  occ. eigenvalues --   -0.51946  -0.51566  -0.50840  -0.50452  -0.49870
  Beta  occ. eigenvalues --   -0.48623  -0.48321  -0.47503  -0.46629  -0.45520
  Beta  occ. eigenvalues --   -0.45502  -0.45298  -0.44898  -0.44540  -0.44218
  Beta  occ. eigenvalues --   -0.43707  -0.43252  -0.42307  -0.41540  -0.41107
  Beta  occ. eigenvalues --   -0.40377  -0.38386  -0.36240  -0.36028
  Beta virt. eigenvalues --   -0.05778  -0.01083  -0.00536  -0.00071   0.01035
  Beta virt. eigenvalues --    0.01411   0.01582   0.02414   0.02638   0.02981
  Beta virt. eigenvalues --    0.03825   0.04051   0.04533   0.04716   0.04759
  Beta virt. eigenvalues --    0.05086   0.05565   0.05814   0.06804   0.06933
  Beta virt. eigenvalues --    0.07375   0.07557   0.08203   0.08588   0.09264
  Beta virt. eigenvalues --    0.09578   0.09694   0.10314   0.10589   0.10769
  Beta virt. eigenvalues --    0.11009   0.11268   0.11574   0.12012   0.12147
  Beta virt. eigenvalues --    0.12671   0.12871   0.12977   0.13377   0.13502
  Beta virt. eigenvalues --    0.13864   0.13884   0.14451   0.14704   0.14816
  Beta virt. eigenvalues --    0.15143   0.15348   0.15572   0.15996   0.16071
  Beta virt. eigenvalues --    0.16327   0.16521   0.16844   0.17007   0.17058
  Beta virt. eigenvalues --    0.17448   0.17548   0.17992   0.18353   0.18696
  Beta virt. eigenvalues --    0.18868   0.19259   0.19439   0.19579   0.19818
  Beta virt. eigenvalues --    0.20325   0.20671   0.20941   0.21360   0.21671
  Beta virt. eigenvalues --    0.21816   0.22013   0.22274   0.22400   0.22962
  Beta virt. eigenvalues --    0.23704   0.24018   0.24337   0.24680   0.24833
  Beta virt. eigenvalues --    0.25415   0.25565   0.25807   0.26204   0.26389
  Beta virt. eigenvalues --    0.26983   0.27052   0.27693   0.27861   0.28300
  Beta virt. eigenvalues --    0.28532   0.29217   0.29413   0.29892   0.30297
  Beta virt. eigenvalues --    0.30677   0.31095   0.31269   0.31852   0.32179
  Beta virt. eigenvalues --    0.32443   0.32534   0.32624   0.33237   0.33398
  Beta virt. eigenvalues --    0.33789   0.34316   0.34732   0.35301   0.35803
  Beta virt. eigenvalues --    0.36159   0.36595   0.36635   0.37254   0.37441
  Beta virt. eigenvalues --    0.37925   0.38201   0.38917   0.39578   0.40040
  Beta virt. eigenvalues --    0.40207   0.40549   0.41116   0.41688   0.42005
  Beta virt. eigenvalues --    0.42320   0.42537   0.42791   0.43209   0.43602
  Beta virt. eigenvalues --    0.44510   0.44674   0.45327   0.46168   0.46358
  Beta virt. eigenvalues --    0.46621   0.48124   0.48265   0.48556   0.49032
  Beta virt. eigenvalues --    0.49574   0.49836   0.50227   0.50859   0.52660
  Beta virt. eigenvalues --    0.53805   0.55126   0.55876   0.56482   0.57006
  Beta virt. eigenvalues --    0.58428   0.60493   0.62307   0.64367   0.67724
  Beta virt. eigenvalues --    0.69757   0.74001   0.74850   0.75547   0.75696
  Beta virt. eigenvalues --    0.76279   0.76815   0.77096   0.78308   0.79278
  Beta virt. eigenvalues --    0.79950   0.80321   0.81296   0.81453   0.82698
  Beta virt. eigenvalues --    0.83655   0.83996   0.85593   0.86246   0.86430
  Beta virt. eigenvalues --    0.87315   0.87993   0.88888   0.89171   0.90935
  Beta virt. eigenvalues --    0.91786   0.92146   0.92847   0.93165   0.94649
  Beta virt. eigenvalues --    0.95927   0.96446   0.98593   1.00204   1.01148
  Beta virt. eigenvalues --    1.02625   1.02712   1.03214   1.03378   1.04752
  Beta virt. eigenvalues --    1.05595   1.07329   1.08066   1.08632   1.09987
  Beta virt. eigenvalues --    1.10937   1.11231   1.11842   1.12976   1.13669
  Beta virt. eigenvalues --    1.14897   1.15367   1.15833   1.17434   1.18011
  Beta virt. eigenvalues --    1.19063   1.19277   1.19697   1.20860   1.20952
  Beta virt. eigenvalues --    1.22180   1.22728   1.23262   1.23623   1.24825
  Beta virt. eigenvalues --    1.25119   1.26387   1.27540   1.27888   1.28508
  Beta virt. eigenvalues --    1.29688   1.30723   1.31472   1.32271   1.33006
  Beta virt. eigenvalues --    1.33782   1.34711   1.36235   1.37202   1.38475
  Beta virt. eigenvalues --    1.38991   1.41216   1.41430   1.42443   1.43021
  Beta virt. eigenvalues --    1.43238   1.44107   1.45944   1.46318   1.47056
  Beta virt. eigenvalues --    1.47758   1.49220   1.50990   1.51720   1.52677
  Beta virt. eigenvalues --    1.55914   1.56178   1.58290   1.59983   1.62154
  Beta virt. eigenvalues --    1.62486   1.63437   1.63908   1.64380   1.65705
  Beta virt. eigenvalues --    1.66657   1.66903   1.68678   1.69553   1.69788
  Beta virt. eigenvalues --    1.71496   1.71935   1.73623   1.74480   1.76026
  Beta virt. eigenvalues --    1.77015   1.78392   1.79499   1.79781   1.80445
  Beta virt. eigenvalues --    1.82358   1.84484   1.84620   1.85026   1.87474
  Beta virt. eigenvalues --    1.88545   1.89214   1.89623   1.90093   1.91040
  Beta virt. eigenvalues --    1.91437   1.92824   1.93108   1.94685   1.94908
  Beta virt. eigenvalues --    1.95851   1.96449   1.98687   2.00256   2.01219
  Beta virt. eigenvalues --    2.02930   2.03941   2.04704   2.07198   2.07829
  Beta virt. eigenvalues --    2.09478   2.10445   2.12420   2.13957   2.14813
  Beta virt. eigenvalues --    2.15489   2.16267   2.18102   2.19245   2.19706
  Beta virt. eigenvalues --    2.21983   2.23260   2.24322   2.25001   2.25256
  Beta virt. eigenvalues --    2.26933   2.29810   2.31847   2.32715   2.33209
  Beta virt. eigenvalues --    2.33778   2.35867   2.37462   2.38298   2.38562
  Beta virt. eigenvalues --    2.39158   2.39844   2.40721   2.42277   2.43179
  Beta virt. eigenvalues --    2.44464   2.46323   2.47237   2.48130   2.49153
  Beta virt. eigenvalues --    2.49902   2.50370   2.50524   2.50845   2.51882
  Beta virt. eigenvalues --    2.52856   2.53822   2.54682   2.55134   2.56141
  Beta virt. eigenvalues --    2.57399   2.58046   2.58230   2.58921   2.60031
  Beta virt. eigenvalues --    2.61117   2.61726   2.62522   2.62700   2.63680
  Beta virt. eigenvalues --    2.64024   2.66409   2.67334   2.68266   2.68724
  Beta virt. eigenvalues --    2.70084   2.70322   2.71543   2.72441   2.72866
  Beta virt. eigenvalues --    2.73129   2.73780   2.74472   2.75025   2.76004
  Beta virt. eigenvalues --    2.76936   2.77433   2.78931   2.80004   2.80515
  Beta virt. eigenvalues --    2.81479   2.83269   2.83819   2.84169   2.84857
  Beta virt. eigenvalues --    2.85813   2.86976   2.88006   2.89442   2.90214
  Beta virt. eigenvalues --    2.91050   2.92771   2.93907   2.94275   2.95821
  Beta virt. eigenvalues --    2.96270   2.99090   3.00779   3.01901   3.02699
  Beta virt. eigenvalues --    3.04197   3.05830   3.07578   3.09238   3.09976
  Beta virt. eigenvalues --    3.11732   3.14563   3.14672   3.16754   3.17989
  Beta virt. eigenvalues --    3.19554   3.19928   3.22338   3.22862   3.36876
  Beta virt. eigenvalues --    3.38640   3.43324   3.45573   3.46280   3.46725
  Beta virt. eigenvalues --    3.48970   3.49274   3.49687   3.54189   3.55345
  Beta virt. eigenvalues --    3.56903   3.61522   3.63948   3.64652   3.65746
  Beta virt. eigenvalues --    3.66668   3.67610   3.68314   3.69622   3.71182
  Beta virt. eigenvalues --    3.72166   3.73806   3.75367   3.84862   4.06605
  Beta virt. eigenvalues --    4.15295   4.25735   4.46196   4.54114   4.56043
  Beta virt. eigenvalues --    4.56885   4.59785   4.63660   4.65288   4.66247
  Beta virt. eigenvalues --    4.69302   4.71273   4.81029   4.84459   4.89870
  Beta virt. eigenvalues --    4.92015   4.93117   4.99086   5.00540   5.05421
  Beta virt. eigenvalues --    5.11342  41.41126
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    8.768921  -2.280220  -0.570483   0.473553  -0.201368   0.355586
     2  C   -2.280220   8.445891  -0.092265  -0.373947  -0.080653  -0.376108
     3  C   -0.570483  -0.092265   6.140328  -0.117951   0.187303  -0.084210
     4  C    0.473553  -0.373947  -0.117951   5.630656   0.115973  -0.038182
     5  C   -0.201368  -0.080653   0.187303   0.115973   5.543551   0.021628
     6  N    0.355586  -0.376108  -0.084210  -0.038182   0.021628   7.224454
     7  O    0.293536  -0.044968   0.008560  -0.013076  -0.001088   0.011048
     8  O   -0.014314  -0.040985   0.095975  -0.020013   0.031177  -0.016010
     9  H    0.020789  -0.016997  -0.017500   0.373613  -0.011176   0.013827
    10  H    0.006181   0.019680  -0.130789   0.464649  -0.106168   0.032232
    11  H   -0.002406  -0.020506   0.368608  -0.014371  -0.023619   0.009034
    12  H   -0.088544  -0.054557   0.433084  -0.015923   0.005045   0.010982
    13  H   -0.091346   0.067090  -0.101426   0.033421  -0.152406   0.194947
    14  H    0.004629   0.040308   0.021031  -0.042721   0.400276  -0.042015
    15  H   -0.019524   0.034670  -0.034896  -0.002103   0.335729  -0.017579
    16  H   -0.140013   0.446500  -0.020498  -0.000275   0.001240  -0.041842
    17  H    0.051727  -0.016172  -0.015402   0.000585  -0.003329  -0.001669
    18  C   -0.043323   0.000524  -0.000073   0.000244   0.001543  -0.001447
    19  C    0.060494   0.011974  -0.001985   0.002226  -0.001194   0.000887
    20  O    0.001383  -0.003581   0.001182  -0.000016   0.000662  -0.000341
    21  O   -0.000159  -0.000072   0.000003  -0.000001  -0.000011   0.000011
    22  H   -0.000070  -0.000048  -0.000024   0.000010  -0.000004   0.000004
    23  N    0.104194  -0.049835  -0.002086   0.004942  -0.000063   0.006110
    24  C    0.088809  -0.049987  -0.004590   0.002080  -0.002141   0.003299
    25  H   -0.060656   0.009818   0.000975  -0.002330   0.000100  -0.003245
    26  C    0.024018  -0.020560   0.002285   0.000898  -0.000001   0.001114
    27  H    0.004980   0.004487  -0.001478   0.000535  -0.000263  -0.000045
    28  H    0.011602  -0.035789   0.001302   0.002302  -0.000974   0.001022
    29  C   -0.011495  -0.002972   0.000134  -0.000402  -0.000494   0.000032
    30  H   -0.000565  -0.000602   0.000185  -0.000016   0.000002   0.000032
    31  H    0.005590  -0.000759  -0.000155   0.000262  -0.000173   0.000041
    32  H    0.000172   0.000645   0.000003  -0.000027  -0.000019  -0.000026
    33  H   -0.001288  -0.000127  -0.000017   0.000007  -0.000011  -0.000005
    34  H    0.002314  -0.000973  -0.000311   0.000197  -0.000183   0.000056
    35  Cu  -1.129081   0.411487   0.076952  -0.038876   0.046519  -0.069677
    36  Cl   0.028261   0.056259  -0.003294  -0.023681   0.034837  -0.079172
    37  O    0.054119  -0.020891  -0.002241  -0.001188  -0.004929   0.002603
    38  O   -0.005347  -0.002739  -0.003669  -0.009041   0.024885  -0.000941
    39  H   -0.002812   0.002904  -0.000464  -0.000015  -0.000461   0.000207
    40  H    0.001137  -0.002421  -0.002109   0.000809   0.005359  -0.000581
    41  H    0.001351   0.000330   0.000917  -0.001548  -0.001359  -0.000708
    42  H   -0.001673   0.003061  -0.003463   0.003717  -0.008370   0.001199
    43  H    0.002815  -0.004768  -0.008408   0.029598  -0.017196   0.294883
               7          8          9         10         11         12
     1  C    0.293536  -0.014314   0.020789   0.006181  -0.002406  -0.088544
     2  C   -0.044968  -0.040985  -0.016997   0.019680  -0.020506  -0.054557
     3  C    0.008560   0.095975  -0.017500  -0.130789   0.368608   0.433084
     4  C   -0.013076  -0.020013   0.373613   0.464649  -0.014371  -0.015923
     5  C   -0.001088   0.031177  -0.011176  -0.106168  -0.023619   0.005045
     6  N    0.011048  -0.016010   0.013827   0.032232   0.009034   0.010982
     7  O    8.092779  -0.141228  -0.001414   0.000907  -0.001165   0.011542
     8  O   -0.141228   8.206263   0.001696  -0.014650   0.000479   0.010298
     9  H   -0.001414   0.001696   0.477099  -0.024830  -0.006662  -0.002693
    10  H    0.000907  -0.014650  -0.024830   0.538959   0.012873  -0.000443
    11  H   -0.001165   0.000479  -0.006662   0.012873   0.501524  -0.029716
    12  H    0.011542   0.010298  -0.002693  -0.000443  -0.029716   0.505129
    13  H    0.003643  -0.015603  -0.006286   0.030571   0.004313   0.008228
    14  H   -0.000362   0.000993  -0.001034  -0.018629   0.001582  -0.003041
    15  H    0.000217  -0.002027  -0.007907   0.019470   0.003105   0.003566
    16  H    0.005879   0.008631  -0.001639  -0.001179  -0.018289   0.009338
    17  H    0.193265   0.013943  -0.000238   0.000595   0.000704  -0.003630
    18  C   -0.000822  -0.031074   0.000044   0.000110  -0.000058   0.000331
    19  C    0.007150   0.018796   0.000096   0.000697   0.000179  -0.000854
    20  O   -0.000262  -0.004567   0.000022   0.000067   0.000020   0.000016
    21  O   -0.000002   0.000376   0.000000  -0.000004   0.000000   0.000001
    22  H    0.000007   0.000264   0.000000   0.000001  -0.000001   0.000001
    23  N    0.007921  -0.003350   0.000297  -0.000470  -0.000298  -0.000495
    24  C    0.018891   0.008378   0.000036   0.000016  -0.000461  -0.000413
    25  H   -0.013317  -0.003048  -0.000127   0.000268   0.000033   0.000252
    26  C    0.004726  -0.018082   0.000078  -0.000751  -0.000085   0.000177
    27  H    0.000835  -0.003577   0.000024   0.000076   0.000013  -0.000017
    28  H   -0.007873   0.009690   0.000128   0.000374   0.000246  -0.001082
    29  C    0.000006   0.005235  -0.000034  -0.000104  -0.000035   0.000142
    30  H   -0.000049  -0.000626   0.000000   0.000005   0.000000   0.000021
    31  H   -0.000018  -0.000363   0.000019  -0.000285  -0.000015   0.000007
    32  H   -0.000024   0.000268  -0.000002  -0.000011   0.000001   0.000007
    33  H    0.000047  -0.000041   0.000000   0.000014  -0.000001   0.000001
    34  H    0.000543   0.001622   0.000006   0.000036   0.000005  -0.000032
    35  Cu  -0.050904   0.156521  -0.000300   0.008447   0.003373   0.009616
    36  Cl  -0.001310  -0.029929  -0.000857  -0.003666  -0.000333  -0.001108
    37  O    0.001189   0.032683  -0.000280   0.001334  -0.000032  -0.000391
    38  O   -0.000097   0.002109   0.004731  -0.012215  -0.000798  -0.000292
    39  H    0.000129   0.000882  -0.000114   0.001445   0.000055   0.000091
    40  H   -0.000128  -0.001839   0.001326  -0.005009  -0.000353  -0.000230
    41  H   -0.000016   0.000171  -0.001029   0.001436  -0.000023   0.000005
    42  H    0.000056   0.000046  -0.000659   0.005903   0.000092   0.000258
    43  H   -0.000499   0.004471   0.002629  -0.002325   0.000337  -0.001362
              13         14         15         16         17         18
     1  C   -0.091346   0.004629  -0.019524  -0.140013   0.051727  -0.043323
     2  C    0.067090   0.040308   0.034670   0.446500  -0.016172   0.000524
     3  C   -0.101426   0.021031  -0.034896  -0.020498  -0.015402  -0.000073
     4  C    0.033421  -0.042721  -0.002103  -0.000275   0.000585   0.000244
     5  C   -0.152406   0.400276   0.335729   0.001240  -0.003329   0.001543
     6  N    0.194947  -0.042015  -0.017579  -0.041842  -0.001669  -0.001447
     7  O    0.003643  -0.000362   0.000217   0.005879   0.193265  -0.000822
     8  O   -0.015603   0.000993  -0.002027   0.008631   0.013943  -0.031074
     9  H   -0.006286  -0.001034  -0.007907  -0.001639  -0.000238   0.000044
    10  H    0.030571  -0.018629   0.019470  -0.001179   0.000595   0.000110
    11  H    0.004313   0.001582   0.003105  -0.018289   0.000704  -0.000058
    12  H    0.008228  -0.003041   0.003566   0.009338  -0.003630   0.000331
    13  H    0.649215  -0.033807   0.036734   0.033757  -0.000575  -0.003759
    14  H   -0.033807   0.507878  -0.043687  -0.001841   0.000356  -0.000249
    15  H    0.036734  -0.043687   0.509651   0.004399   0.000099   0.000183
    16  H    0.033757  -0.001841   0.004399   0.471692  -0.006425   0.000352
    17  H   -0.000575   0.000356   0.000099  -0.006425   0.331787  -0.000462
    18  C   -0.003759  -0.000249   0.000183   0.000352  -0.000462   6.921724
    19  C   -0.004572  -0.000181  -0.000039  -0.002330   0.000204  -2.268090
    20  O   -0.004745   0.000298  -0.000019  -0.000188  -0.000050   0.356345
    21  O   -0.000158   0.000000  -0.000001   0.000007  -0.000001   0.319475
    22  H   -0.000019  -0.000009   0.000001   0.000007   0.000000   0.020812
    23  N   -0.001738   0.000398  -0.000200  -0.001748  -0.000417   0.336557
    24  C   -0.005797   0.000133  -0.000184  -0.000129   0.000323   0.066952
    25  H    0.004644   0.000029   0.000134   0.000952   0.002095   0.030578
    26  C   -0.002885   0.000162  -0.000099  -0.000047  -0.000992   0.228614
    27  H    0.000560  -0.000007   0.000010  -0.000107  -0.000500  -0.006930
    28  H   -0.002468   0.000314  -0.000123  -0.001150   0.001319   0.010015
    29  C    0.006543  -0.000077   0.000001   0.000463  -0.000170   0.052002
    30  H   -0.000077   0.000000  -0.000001   0.000007  -0.000058   0.019356
    31  H    0.000052   0.000074  -0.000027   0.000005  -0.000050   0.014634
    32  H    0.000172   0.000001  -0.000001   0.000040  -0.000007   0.004829
    33  H    0.000212  -0.000009   0.000002  -0.000007   0.000003   0.010545
    34  H    0.000610  -0.000024   0.000004  -0.000137   0.000041  -0.175456
    35  Cu  -0.031012  -0.005488   0.004050   0.001898  -0.005486  -0.551318
    36  Cl   0.073133   0.005419   0.000031   0.001450   0.000785  -0.057207
    37  O    0.007235   0.000160  -0.000198  -0.000284   0.000634  -0.049200
    38  O   -0.009507  -0.000483   0.000222  -0.000144  -0.000138  -0.001316
    39  H    0.000894  -0.000298   0.000111   0.000107   0.000026  -0.001681
    40  H   -0.005425   0.001163  -0.000379  -0.000257   0.000045   0.009789
    41  H    0.000703   0.000311  -0.000171   0.000045   0.000000  -0.000413
    42  H    0.004256  -0.004113   0.000786   0.000195   0.000025  -0.000933
    43  H   -0.037434   0.003026  -0.016073  -0.010194  -0.000147   0.000172
              19         20         21         22         23         24
     1  C    0.060494   0.001383  -0.000159  -0.000070   0.104194   0.088809
     2  C    0.011974  -0.003581  -0.000072  -0.000048  -0.049835  -0.049987
     3  C   -0.001985   0.001182   0.000003  -0.000024  -0.002086  -0.004590
     4  C    0.002226  -0.000016  -0.000001   0.000010   0.004942   0.002080
     5  C   -0.001194   0.000662  -0.000011  -0.000004  -0.000063  -0.002141
     6  N    0.000887  -0.000341   0.000011   0.000004   0.006110   0.003299
     7  O    0.007150  -0.000262  -0.000002   0.000007   0.007921   0.018891
     8  O    0.018796  -0.004567   0.000376   0.000264  -0.003350   0.008378
     9  H    0.000096   0.000022   0.000000   0.000000   0.000297   0.000036
    10  H    0.000697   0.000067  -0.000004   0.000001  -0.000470   0.000016
    11  H    0.000179   0.000020   0.000000  -0.000001  -0.000298  -0.000461
    12  H   -0.000854   0.000016   0.000001   0.000001  -0.000495  -0.000413
    13  H   -0.004572  -0.004745  -0.000158  -0.000019  -0.001738  -0.005797
    14  H   -0.000181   0.000298   0.000000  -0.000009   0.000398   0.000133
    15  H   -0.000039  -0.000019  -0.000001   0.000001  -0.000200  -0.000184
    16  H   -0.002330  -0.000188   0.000007   0.000007  -0.001748  -0.000129
    17  H    0.000204  -0.000050  -0.000001   0.000000  -0.000417   0.000323
    18  C   -2.268090   0.356345   0.319475   0.020812   0.336557   0.066952
    19  C    9.852958  -0.066473  -0.097878  -0.018082  -0.609909  -0.008743
    20  O   -0.066473   8.085222  -0.117635  -0.007860   0.050581   0.016644
    21  O   -0.097878  -0.117635   8.060473   0.236708   0.002669   0.009332
    22  H   -0.018082  -0.007860   0.236708   0.307325   0.005612  -0.002807
    23  N   -0.609909   0.050581   0.002669   0.005612   7.582743   0.078897
    24  C   -0.008743   0.016644   0.009332  -0.002807   0.078897   5.711926
    25  H   -0.091611   0.001852   0.000711  -0.000163   0.291135  -0.019130
    26  C   -0.602250   0.023385   0.002469  -0.001020  -0.072062   0.113243
    27  H    0.021425  -0.002545   0.000270   0.000059  -0.025110   0.396873
    28  H    0.002363   0.006027  -0.000155  -0.000176  -0.049733   0.384670
    29  C   -0.513552  -0.017702  -0.025570   0.006233   0.062073  -0.346028
    30  H   -0.049576   0.001692   0.000038   0.000136   0.009798  -0.018267
    31  H   -0.037588  -0.006036   0.003183   0.000867   0.036061  -0.072340
    32  H   -0.037349  -0.003245  -0.000833   0.000527   0.011584  -0.012091
    33  H   -0.135234   0.002670   0.002951  -0.000441   0.016728   0.014378
    34  H    0.571391   0.001575   0.002179  -0.001803  -0.069098   0.011599
    35  Cu   0.386537   0.091822   0.008585  -0.000519  -0.413679  -0.338898
    36  Cl  -0.007194  -0.012869   0.001904   0.000076  -0.048977  -0.018570
    37  O    0.004721   0.000892   0.000667  -0.000214   0.013269   0.004863
    38  O   -0.000191  -0.001082   0.000005  -0.000048   0.000289  -0.000275
    39  H    0.011008   0.000461  -0.000424  -0.000025  -0.004294   0.005989
    40  H   -0.007923   0.001141   0.000261   0.000217   0.008831   0.003445
    41  H   -0.000236   0.000167  -0.000004  -0.000016   0.000043  -0.000191
    42  H    0.000242  -0.001446   0.000062   0.000048  -0.001335  -0.000265
    43  H    0.000944   0.000457   0.000001   0.000007   0.001078   0.000360
              25         26         27         28         29         30
     1  C   -0.060656   0.024018   0.004980   0.011602  -0.011495  -0.000565
     2  C    0.009818  -0.020560   0.004487  -0.035789  -0.002972  -0.000602
     3  C    0.000975   0.002285  -0.001478   0.001302   0.000134   0.000185
     4  C   -0.002330   0.000898   0.000535   0.002302  -0.000402  -0.000016
     5  C    0.000100  -0.000001  -0.000263  -0.000974  -0.000494   0.000002
     6  N   -0.003245   0.001114  -0.000045   0.001022   0.000032   0.000032
     7  O   -0.013317   0.004726   0.000835  -0.007873   0.000006  -0.000049
     8  O   -0.003048  -0.018082  -0.003577   0.009690   0.005235  -0.000626
     9  H   -0.000127   0.000078   0.000024   0.000128  -0.000034   0.000000
    10  H    0.000268  -0.000751   0.000076   0.000374  -0.000104   0.000005
    11  H    0.000033  -0.000085   0.000013   0.000246  -0.000035   0.000000
    12  H    0.000252   0.000177  -0.000017  -0.001082   0.000142   0.000021
    13  H    0.004644  -0.002885   0.000560  -0.002468   0.006543  -0.000077
    14  H    0.000029   0.000162  -0.000007   0.000314  -0.000077   0.000000
    15  H    0.000134  -0.000099   0.000010  -0.000123   0.000001  -0.000001
    16  H    0.000952  -0.000047  -0.000107  -0.001150   0.000463   0.000007
    17  H    0.002095  -0.000992  -0.000500   0.001319  -0.000170  -0.000058
    18  C    0.030578   0.228614  -0.006930   0.010015   0.052002   0.019356
    19  C   -0.091611  -0.602250   0.021425   0.002363  -0.513552  -0.049576
    20  O    0.001852   0.023385  -0.002545   0.006027  -0.017702   0.001692
    21  O    0.000711   0.002469   0.000270  -0.000155  -0.025570   0.000038
    22  H   -0.000163  -0.001020   0.000059  -0.000176   0.006233   0.000136
    23  N    0.291135  -0.072062  -0.025110  -0.049733   0.062073   0.009798
    24  C   -0.019130   0.113243   0.396873   0.384670  -0.346028  -0.018267
    25  H    0.358867  -0.001279  -0.009661   0.002146  -0.003211   0.001219
    26  C   -0.001279   5.681280  -0.072113   0.030555   0.366374   0.383997
    27  H   -0.009661  -0.072113   0.540624  -0.042140  -0.014319  -0.013752
    28  H    0.002146   0.030555  -0.042140   0.546675   0.002766  -0.002309
    29  C   -0.003211   0.366374  -0.014319   0.002766   5.890875   0.022872
    30  H    0.001219   0.383997  -0.013752  -0.002309   0.022872   0.503631
    31  H   -0.000591   0.372171   0.014724  -0.012518  -0.033099  -0.038353
    32  H    0.000861  -0.054653   0.010469  -0.000617   0.395323  -0.015668
    33  H    0.000690  -0.019500   0.001097  -0.001860   0.449720   0.004381
    34  H   -0.009597   0.006232  -0.001291   0.004064  -0.040095   0.001529
    35  Cu   0.046868  -0.133326   0.016691  -0.036563   0.039510  -0.006144
    36  Cl   0.000827   0.005047  -0.000933   0.003106   0.003762  -0.000044
    37  O    0.001022  -0.016564  -0.000202  -0.013071   0.038938  -0.000156
    38  O    0.000072  -0.000078  -0.000090  -0.001145   0.000388  -0.000007
    39  H    0.000230  -0.004659   0.000317   0.002148  -0.003205  -0.000050
    40  H   -0.000984   0.003012   0.000285  -0.001852  -0.000970   0.000167
    41  H    0.000013   0.000134  -0.000013   0.000192   0.000068  -0.000011
    42  H   -0.000108  -0.000469   0.000054  -0.000271   0.000443  -0.000012
    43  H   -0.000504   0.000227   0.000037   0.000491  -0.000288  -0.000002
              31         32         33         34         35         36
     1  C    0.005590   0.000172  -0.001288   0.002314  -1.129081   0.028261
     2  C   -0.000759   0.000645  -0.000127  -0.000973   0.411487   0.056259
     3  C   -0.000155   0.000003  -0.000017  -0.000311   0.076952  -0.003294
     4  C    0.000262  -0.000027   0.000007   0.000197  -0.038876  -0.023681
     5  C   -0.000173  -0.000019  -0.000011  -0.000183   0.046519   0.034837
     6  N    0.000041  -0.000026  -0.000005   0.000056  -0.069677  -0.079172
     7  O   -0.000018  -0.000024   0.000047   0.000543  -0.050904  -0.001310
     8  O   -0.000363   0.000268  -0.000041   0.001622   0.156521  -0.029929
     9  H    0.000019  -0.000002   0.000000   0.000006  -0.000300  -0.000857
    10  H   -0.000285  -0.000011   0.000014   0.000036   0.008447  -0.003666
    11  H   -0.000015   0.000001  -0.000001   0.000005   0.003373  -0.000333
    12  H    0.000007   0.000007   0.000001  -0.000032   0.009616  -0.001108
    13  H    0.000052   0.000172   0.000212   0.000610  -0.031012   0.073133
    14  H    0.000074   0.000001  -0.000009  -0.000024  -0.005488   0.005419
    15  H   -0.000027  -0.000001   0.000002   0.000004   0.004050   0.000031
    16  H    0.000005   0.000040  -0.000007  -0.000137   0.001898   0.001450
    17  H   -0.000050  -0.000007   0.000003   0.000041  -0.005486   0.000785
    18  C    0.014634   0.004829   0.010545  -0.175456  -0.551318  -0.057207
    19  C   -0.037588  -0.037349  -0.135234   0.571391   0.386537  -0.007194
    20  O   -0.006036  -0.003245   0.002670   0.001575   0.091822  -0.012869
    21  O    0.003183  -0.000833   0.002951   0.002179   0.008585   0.001904
    22  H    0.000867   0.000527  -0.000441  -0.001803  -0.000519   0.000076
    23  N    0.036061   0.011584   0.016728  -0.069098  -0.413679  -0.048977
    24  C   -0.072340  -0.012091   0.014378   0.011599  -0.338898  -0.018570
    25  H   -0.000591   0.000861   0.000690  -0.009597   0.046868   0.000827
    26  C    0.372171  -0.054653  -0.019500   0.006232  -0.133326   0.005047
    27  H    0.014724   0.010469   0.001097  -0.001291   0.016691  -0.000933
    28  H   -0.012518  -0.000617  -0.001860   0.004064  -0.036563   0.003106
    29  C   -0.033099   0.395323   0.449720  -0.040095   0.039510   0.003762
    30  H   -0.038353  -0.015668   0.004381   0.001529  -0.006144  -0.000044
    31  H    0.583587   0.019749  -0.010381  -0.008038   0.008013   0.000996
    32  H    0.019749   0.537276  -0.034257  -0.019595   0.020192   0.000534
    33  H   -0.010381  -0.034257   0.493703   0.003027  -0.003512  -0.000687
    34  H   -0.008038  -0.019595   0.003027   0.466207   0.016644  -0.000107
    35  Cu   0.008013   0.020192  -0.003512   0.016644  30.655838   0.034158
    36  Cl   0.000996   0.000534  -0.000687  -0.000107   0.034158  17.538409
    37  O    0.005135   0.000538   0.001264   0.001193  -0.119403   0.001978
    38  O    0.000064   0.000015  -0.000010  -0.000029  -0.000912  -0.010463
    39  H   -0.004602  -0.000302   0.000209   0.000795  -0.010648   0.000290
    40  H    0.001810  -0.000108   0.000000  -0.000158  -0.027096   0.002475
    41  H    0.000224   0.000006  -0.000015  -0.000016   0.001687   0.000815
    42  H   -0.000153   0.000016   0.000007  -0.000009  -0.010710   0.031209
    43  H    0.000032  -0.000012  -0.000004   0.000032   0.002614  -0.009916
              37         38         39         40         41         42
     1  C    0.054119  -0.005347  -0.002812   0.001137   0.001351  -0.001673
     2  C   -0.020891  -0.002739   0.002904  -0.002421   0.000330   0.003061
     3  C   -0.002241  -0.003669  -0.000464  -0.002109   0.000917  -0.003463
     4  C   -0.001188  -0.009041  -0.000015   0.000809  -0.001548   0.003717
     5  C   -0.004929   0.024885  -0.000461   0.005359  -0.001359  -0.008370
     6  N    0.002603  -0.000941   0.000207  -0.000581  -0.000708   0.001199
     7  O    0.001189  -0.000097   0.000129  -0.000128  -0.000016   0.000056
     8  O    0.032683   0.002109   0.000882  -0.001839   0.000171   0.000046
     9  H   -0.000280   0.004731  -0.000114   0.001326  -0.001029  -0.000659
    10  H    0.001334  -0.012215   0.001445  -0.005009   0.001436   0.005903
    11  H   -0.000032  -0.000798   0.000055  -0.000353  -0.000023   0.000092
    12  H   -0.000391  -0.000292   0.000091  -0.000230   0.000005   0.000258
    13  H    0.007235  -0.009507   0.000894  -0.005425   0.000703   0.004256
    14  H    0.000160  -0.000483  -0.000298   0.001163   0.000311  -0.004113
    15  H   -0.000198   0.000222   0.000111  -0.000379  -0.000171   0.000786
    16  H   -0.000284  -0.000144   0.000107  -0.000257   0.000045   0.000195
    17  H    0.000634  -0.000138   0.000026   0.000045   0.000000   0.000025
    18  C   -0.049200  -0.001316  -0.001681   0.009789  -0.000413  -0.000933
    19  C    0.004721  -0.000191   0.011008  -0.007923  -0.000236   0.000242
    20  O    0.000892  -0.001082   0.000461   0.001141   0.000167  -0.001446
    21  O    0.000667   0.000005  -0.000424   0.000261  -0.000004   0.000062
    22  H   -0.000214  -0.000048  -0.000025   0.000217  -0.000016   0.000048
    23  N    0.013269   0.000289  -0.004294   0.008831   0.000043  -0.001335
    24  C    0.004863  -0.000275   0.005989   0.003445  -0.000191  -0.000265
    25  H    0.001022   0.000072   0.000230  -0.000984   0.000013  -0.000108
    26  C   -0.016564  -0.000078  -0.004659   0.003012   0.000134  -0.000469
    27  H   -0.000202  -0.000090   0.000317   0.000285  -0.000013   0.000054
    28  H   -0.013071  -0.001145   0.002148  -0.001852   0.000192  -0.000271
    29  C    0.038938   0.000388  -0.003205  -0.000970   0.000068   0.000443
    30  H   -0.000156  -0.000007  -0.000050   0.000167  -0.000011  -0.000012
    31  H    0.005135   0.000064  -0.004602   0.001810   0.000224  -0.000153
    32  H    0.000538   0.000015  -0.000302  -0.000108   0.000006   0.000016
    33  H    0.001264  -0.000010   0.000209   0.000000  -0.000015   0.000007
    34  H    0.001193  -0.000029   0.000795  -0.000158  -0.000016  -0.000009
    35  Cu  -0.119403  -0.000912  -0.010648  -0.027096   0.001687  -0.010710
    36  Cl   0.001978  -0.010463   0.000290   0.002475   0.000815   0.031209
    37  O    8.288707  -0.034655   0.278711   0.252832   0.004073  -0.003239
    38  O   -0.034655   8.239104  -0.004371   0.045724   0.269869   0.280343
    39  H    0.278711  -0.004371   0.307625  -0.022426  -0.000764   0.001987
    40  H    0.252832   0.045724  -0.022426   0.254160  -0.006176  -0.007951
    41  H    0.004073   0.269869  -0.000764  -0.006176   0.325299  -0.020452
    42  H   -0.003239   0.280343   0.001987  -0.007951  -0.020452   0.331765
    43  H    0.000113  -0.000006  -0.000022   0.000182  -0.000088   0.000091
              43
     1  C    0.002815
     2  C   -0.004768
     3  C   -0.008408
     4  C    0.029598
     5  C   -0.017196
     6  N    0.294883
     7  O   -0.000499
     8  O    0.004471
     9  H    0.002629
    10  H   -0.002325
    11  H    0.000337
    12  H   -0.001362
    13  H   -0.037434
    14  H    0.003026
    15  H   -0.016073
    16  H   -0.010194
    17  H   -0.000147
    18  C    0.000172
    19  C    0.000944
    20  O    0.000457
    21  O    0.000001
    22  H    0.000007
    23  N    0.001078
    24  C    0.000360
    25  H   -0.000504
    26  C    0.000227
    27  H    0.000037
    28  H    0.000491
    29  C   -0.000288
    30  H   -0.000002
    31  H    0.000032
    32  H   -0.000012
    33  H   -0.000004
    34  H    0.000032
    35  Cu   0.002614
    36  Cl  -0.009916
    37  O    0.000113
    38  O   -0.000006
    39  H   -0.000022
    40  H    0.000182
    41  H   -0.000088
    42  H    0.000091
    43  H    0.302047
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.005737   0.008347  -0.004307   0.000197  -0.000584  -0.003484
     2  C    0.008347  -0.020149   0.006837   0.000605  -0.000930   0.007051
     3  C   -0.004307   0.006837  -0.002745   0.000008   0.000258  -0.001324
     4  C    0.000197   0.000605   0.000008  -0.000525   0.000780  -0.000584
     5  C   -0.000584  -0.000930   0.000258   0.000780  -0.001550   0.000385
     6  N   -0.003484   0.007051  -0.001324  -0.000584   0.000385  -0.004147
     7  O    0.002937  -0.001266  -0.000642   0.000157  -0.000120  -0.000003
     8  O   -0.000797  -0.002831  -0.000743  -0.000442   0.000604  -0.000070
     9  H   -0.000196   0.000016   0.000150  -0.000069   0.000011  -0.000020
    10  H    0.000108   0.000757  -0.000622   0.000157  -0.000033  -0.000184
    11  H   -0.000174   0.000568  -0.000276   0.000069   0.000066  -0.000121
    12  H   -0.000036  -0.000190   0.000167  -0.000059  -0.000016   0.000046
    13  H    0.001367  -0.001870   0.001054  -0.000544   0.001808   0.001256
    14  H   -0.000093  -0.000059   0.000016   0.000057   0.000056   0.000071
    15  H    0.000380  -0.000453   0.000015   0.000036  -0.000138   0.000185
    16  H   -0.000963   0.000531   0.000478  -0.000163   0.000277   0.000138
    17  H   -0.000171   0.000106  -0.000068   0.000027  -0.000060   0.000045
    18  C   -0.001556  -0.001335   0.000255  -0.000022  -0.000204   0.000122
    19  C   -0.000649   0.000973  -0.000203   0.000039   0.000063  -0.000092
    20  O   -0.000029   0.000098  -0.000070  -0.000019   0.000056  -0.000052
    21  O    0.000017  -0.000003   0.000000   0.000000   0.000000   0.000000
    22  H   -0.000011  -0.000013   0.000002   0.000000  -0.000003   0.000001
    23  N   -0.002756   0.001055   0.000096   0.000092  -0.000157  -0.000017
    24  C   -0.000548   0.001204  -0.000105  -0.000049   0.000026  -0.000055
    25  H    0.000167  -0.000541   0.000108  -0.000014   0.000007   0.000060
    26  C   -0.000526  -0.000273   0.000001  -0.000006  -0.000009  -0.000018
    27  H    0.000262   0.000117  -0.000007  -0.000013   0.000002  -0.000003
    28  H   -0.000587   0.000335  -0.000137   0.000041  -0.000003  -0.000050
    29  C    0.001098   0.000014  -0.000015  -0.000003   0.000028   0.000002
    30  H   -0.000014   0.000040  -0.000007   0.000001   0.000000  -0.000002
    31  H    0.000037  -0.000004   0.000014  -0.000007   0.000007   0.000001
    32  H    0.000048  -0.000011   0.000000   0.000000   0.000001   0.000001
    33  H    0.000025   0.000006   0.000000   0.000000   0.000000   0.000001
    34  H    0.000005   0.000135  -0.000013   0.000004   0.000004  -0.000006
    35  Cu  -0.007067   0.004815   0.001887   0.000154  -0.000131  -0.000434
    36  Cl   0.002111  -0.003416   0.000405  -0.000088  -0.000612   0.002012
    37  O    0.001317  -0.000275  -0.000130   0.000060   0.000043  -0.000068
    38  O    0.000023   0.000149  -0.000109   0.000026   0.000009  -0.000031
    39  H   -0.000167   0.000036  -0.000012   0.000003  -0.000024   0.000002
    40  H    0.000213   0.000129   0.000003  -0.000011   0.000124   0.000005
    41  H   -0.000054   0.000039  -0.000002   0.000012  -0.000003  -0.000002
    42  H    0.000074  -0.000126   0.000092  -0.000062   0.000060   0.000003
    43  H   -0.000338   0.000497  -0.000144   0.000057  -0.000215  -0.000205
               7          8          9         10         11         12
     1  C    0.002937  -0.000797  -0.000196   0.000108  -0.000174  -0.000036
     2  C   -0.001266  -0.002831   0.000016   0.000757   0.000568  -0.000190
     3  C   -0.000642  -0.000743   0.000150  -0.000622  -0.000276   0.000167
     4  C    0.000157  -0.000442  -0.000069   0.000157   0.000069  -0.000059
     5  C   -0.000120   0.000604   0.000011  -0.000033   0.000066  -0.000016
     6  N   -0.000003  -0.000070  -0.000020  -0.000184  -0.000121   0.000046
     7  O   -0.001568   0.000743  -0.000006   0.000010  -0.000021  -0.000031
     8  O    0.000743   0.042035  -0.000015  -0.000108  -0.000113   0.000035
     9  H   -0.000006  -0.000015  -0.000028   0.000048   0.000054  -0.000004
    10  H    0.000010  -0.000108   0.000048  -0.000109  -0.000043  -0.000014
    11  H   -0.000021  -0.000113   0.000054  -0.000043  -0.000074   0.000016
    12  H   -0.000031   0.000035  -0.000004  -0.000014   0.000016  -0.000030
    13  H   -0.000074  -0.000878   0.000028   0.000040  -0.000119   0.000083
    14  H   -0.000009  -0.000114   0.000019  -0.000023  -0.000011   0.000007
    15  H    0.000006   0.000081  -0.000008   0.000001  -0.000004  -0.000005
    16  H   -0.000043  -0.000289  -0.000010   0.000046   0.000060   0.000003
    17  H    0.000070   0.000099  -0.000001   0.000001   0.000001   0.000000
    18  C    0.000149   0.005384  -0.000003  -0.000018   0.000013  -0.000016
    19  C   -0.000046  -0.004782   0.000003   0.000017  -0.000007   0.000005
    20  O   -0.000012  -0.000450   0.000000  -0.000013  -0.000003   0.000001
    21  O    0.000000  -0.000008   0.000000   0.000000   0.000000   0.000000
    22  H    0.000001   0.000059   0.000000   0.000000   0.000000   0.000000
    23  N    0.000104  -0.008101   0.000005  -0.000052   0.000021  -0.000029
    24  C    0.000094  -0.001411  -0.000003  -0.000021   0.000006  -0.000016
    25  H    0.000035   0.000986   0.000000  -0.000001  -0.000002   0.000005
    26  C    0.000104   0.001091  -0.000002   0.000004  -0.000001   0.000004
    27  H   -0.000034  -0.000075  -0.000001  -0.000002   0.000000  -0.000001
    28  H    0.000057  -0.000008   0.000005  -0.000024   0.000000  -0.000010
    29  C   -0.000060  -0.000019   0.000000   0.000005  -0.000003   0.000006
    30  H    0.000000  -0.000032   0.000000  -0.000002   0.000000  -0.000001
    31  H   -0.000014  -0.000073   0.000000   0.000004   0.000000   0.000004
    32  H   -0.000004  -0.000033   0.000000   0.000001   0.000000   0.000001
    33  H   -0.000002  -0.000016   0.000000   0.000000   0.000000   0.000000
    34  H   -0.000007  -0.000203   0.000000  -0.000002   0.000000   0.000000
    35  Cu  -0.000928  -0.018502   0.000061   0.000019   0.000131   0.000068
    36  Cl  -0.000039  -0.006470  -0.000044   0.000159  -0.000002  -0.000011
    37  O   -0.000005   0.001937   0.000001  -0.000006  -0.000014   0.000011
    38  O   -0.000005  -0.000056   0.000001  -0.000011  -0.000007   0.000002
    39  H    0.000014  -0.000061   0.000000  -0.000014   0.000002  -0.000010
    40  H   -0.000030  -0.000456   0.000006  -0.000007  -0.000009   0.000020
    41  H   -0.000001  -0.000012   0.000008  -0.000028  -0.000001   0.000002
    42  H    0.000004  -0.000030  -0.000010   0.000032   0.000008  -0.000003
    43  H   -0.000005   0.000091   0.000004  -0.000022   0.000009  -0.000005
              13         14         15         16         17         18
     1  C    0.001367  -0.000093   0.000380  -0.000963  -0.000171  -0.001556
     2  C   -0.001870  -0.000059  -0.000453   0.000531   0.000106  -0.001335
     3  C    0.001054   0.000016   0.000015   0.000478  -0.000068   0.000255
     4  C   -0.000544   0.000057   0.000036  -0.000163   0.000027  -0.000022
     5  C    0.001808   0.000056  -0.000138   0.000277  -0.000060  -0.000204
     6  N    0.001256   0.000071   0.000185   0.000138   0.000045   0.000122
     7  O   -0.000074  -0.000009   0.000006  -0.000043   0.000070   0.000149
     8  O   -0.000878  -0.000114   0.000081  -0.000289   0.000099   0.005384
     9  H    0.000028   0.000019  -0.000008  -0.000010  -0.000001  -0.000003
    10  H    0.000040  -0.000023   0.000001   0.000046   0.000001  -0.000018
    11  H   -0.000119  -0.000011  -0.000004   0.000060   0.000001   0.000013
    12  H    0.000083   0.000007  -0.000005   0.000003   0.000000  -0.000016
    13  H   -0.002763  -0.000032   0.000041  -0.000321   0.000070   0.002263
    14  H   -0.000032  -0.000022  -0.000031   0.000006  -0.000002   0.000063
    15  H    0.000041  -0.000031   0.000018  -0.000012  -0.000002  -0.000013
    16  H   -0.000321   0.000006  -0.000012  -0.000098   0.000051  -0.000007
    17  H    0.000070  -0.000002  -0.000002   0.000051   0.000141  -0.000052
    18  C    0.002263   0.000063  -0.000013  -0.000007  -0.000052  -0.137279
    19  C   -0.001095  -0.000045   0.000007   0.000057  -0.000014   0.057253
    20  O   -0.000245  -0.000017   0.000006  -0.000006   0.000008   0.029984
    21  O   -0.000011   0.000000   0.000000   0.000000   0.000000   0.005197
    22  H    0.000033   0.000001   0.000000   0.000000   0.000000  -0.003670
    23  N    0.001254   0.000071  -0.000023   0.000107  -0.000089  -0.043439
    24  C    0.000278   0.000004   0.000003   0.000000   0.000000  -0.023462
    25  H    0.000005   0.000003   0.000000  -0.000034  -0.000008   0.001030
    26  C    0.000096  -0.000002   0.000002  -0.000021  -0.000004   0.001709
    27  H    0.000000  -0.000001   0.000001  -0.000002   0.000007   0.000578
    28  H    0.000090   0.000005  -0.000003   0.000022   0.000003  -0.001348
    29  C   -0.000383  -0.000004   0.000001  -0.000016   0.000035   0.042763
    30  H    0.000001   0.000000   0.000000   0.000001   0.000001  -0.000611
    31  H   -0.000045  -0.000001   0.000000  -0.000004   0.000001   0.004721
    32  H   -0.000025   0.000000   0.000000  -0.000001   0.000002   0.004271
    33  H   -0.000006   0.000000   0.000000   0.000000   0.000000  -0.002015
    34  H   -0.000063   0.000000   0.000000   0.000006   0.000002   0.001549
    35  Cu  -0.001209   0.000159  -0.000106   0.000175  -0.000105   0.054141
    36  Cl   0.000330  -0.000368   0.000055  -0.000051  -0.000011   0.010263
    37  O   -0.000434  -0.000017   0.000006  -0.000012   0.000023   0.006017
    38  O    0.000039  -0.000022   0.000006   0.000001   0.000002   0.000135
    39  H    0.000157   0.000007  -0.000002   0.000006  -0.000003  -0.002675
    40  H   -0.000376  -0.000008   0.000002  -0.000008   0.000008   0.001861
    41  H    0.000011   0.000005  -0.000002   0.000001  -0.000001   0.000002
    42  H   -0.000075   0.000029  -0.000004  -0.000005   0.000001  -0.000149
    43  H    0.000311   0.000016  -0.000015   0.000083  -0.000011  -0.000109
              19         20         21         22         23         24
     1  C   -0.000649  -0.000029   0.000017  -0.000011  -0.002756  -0.000548
     2  C    0.000973   0.000098  -0.000003  -0.000013   0.001055   0.001204
     3  C   -0.000203  -0.000070   0.000000   0.000002   0.000096  -0.000105
     4  C    0.000039  -0.000019   0.000000   0.000000   0.000092  -0.000049
     5  C    0.000063   0.000056   0.000000  -0.000003  -0.000157   0.000026
     6  N   -0.000092  -0.000052   0.000000   0.000001  -0.000017  -0.000055
     7  O   -0.000046  -0.000012   0.000000   0.000001   0.000104   0.000094
     8  O   -0.004782  -0.000450  -0.000008   0.000059  -0.008101  -0.001411
     9  H    0.000003   0.000000   0.000000   0.000000   0.000005  -0.000003
    10  H    0.000017  -0.000013   0.000000   0.000000  -0.000052  -0.000021
    11  H   -0.000007  -0.000003   0.000000   0.000000   0.000021   0.000006
    12  H    0.000005   0.000001   0.000000   0.000000  -0.000029  -0.000016
    13  H   -0.001095  -0.000245  -0.000011   0.000033   0.001254   0.000278
    14  H   -0.000045  -0.000017   0.000000   0.000001   0.000071   0.000004
    15  H    0.000007   0.000006   0.000000   0.000000  -0.000023   0.000003
    16  H    0.000057  -0.000006   0.000000   0.000000   0.000107   0.000000
    17  H   -0.000014   0.000008   0.000000   0.000000  -0.000089   0.000000
    18  C    0.057253   0.029984   0.005197  -0.003670  -0.043439  -0.023462
    19  C   -0.008565  -0.023845  -0.005977   0.001272   0.015087   0.031547
    20  O   -0.023845   0.064130  -0.000237   0.000822  -0.009242  -0.003560
    21  O   -0.005977  -0.000237   0.002630   0.000714  -0.000003  -0.000500
    22  H    0.001272   0.000822   0.000714  -0.000398  -0.000739  -0.000396
    23  N    0.015087  -0.009242  -0.000003  -0.000739   0.136613  -0.017966
    24  C    0.031547  -0.003560  -0.000500  -0.000396  -0.017966   0.000224
    25  H   -0.002532   0.000919   0.000073   0.000038  -0.003073  -0.001341
    26  C   -0.007056   0.001170   0.000300   0.000068   0.001253  -0.005089
    27  H    0.002644  -0.000088  -0.000002   0.000004  -0.002418   0.003066
    28  H   -0.000047  -0.000254  -0.000012  -0.000013  -0.001191  -0.002011
    29  C   -0.024871  -0.001180  -0.000351   0.001076   0.012877  -0.003146
    30  H    0.000736  -0.000069  -0.000010  -0.000009  -0.000025  -0.000283
    31  H   -0.002944  -0.000410  -0.000064   0.000099   0.002001   0.000315
    32  H   -0.002207  -0.000157  -0.000084   0.000089   0.001172   0.000845
    33  H    0.000967  -0.000004  -0.000029  -0.000070  -0.000352  -0.000497
    34  H    0.003410  -0.001181  -0.000409  -0.000009  -0.000312   0.001716
    35  Cu  -0.027924  -0.018040  -0.000363   0.000741   0.003407   0.011632
    36  Cl  -0.006923  -0.006474  -0.000100   0.000184   0.011327   0.001753
    37  O   -0.005320   0.001190   0.000006   0.000086  -0.000765   0.001706
    38  O   -0.000088  -0.000029   0.000000   0.000002   0.000046   0.000017
    39  H    0.001918   0.000013  -0.000002  -0.000067  -0.000880  -0.000301
    40  H   -0.000868  -0.000443  -0.000019   0.000036   0.001065   0.000293
    41  H   -0.000005  -0.000004   0.000000   0.000000   0.000003  -0.000016
    42  H    0.000127   0.000003  -0.000001  -0.000004  -0.000018   0.000007
    43  H    0.000038   0.000006   0.000000  -0.000001  -0.000099  -0.000016
              25         26         27         28         29         30
     1  C    0.000167  -0.000526   0.000262  -0.000587   0.001098  -0.000014
     2  C   -0.000541  -0.000273   0.000117   0.000335   0.000014   0.000040
     3  C    0.000108   0.000001  -0.000007  -0.000137  -0.000015  -0.000007
     4  C   -0.000014  -0.000006  -0.000013   0.000041  -0.000003   0.000001
     5  C    0.000007  -0.000009   0.000002  -0.000003   0.000028   0.000000
     6  N    0.000060  -0.000018  -0.000003  -0.000050   0.000002  -0.000002
     7  O    0.000035   0.000104  -0.000034   0.000057  -0.000060   0.000000
     8  O    0.000986   0.001091  -0.000075  -0.000008  -0.000019  -0.000032
     9  H    0.000000  -0.000002  -0.000001   0.000005   0.000000   0.000000
    10  H   -0.000001   0.000004  -0.000002  -0.000024   0.000005  -0.000002
    11  H   -0.000002  -0.000001   0.000000   0.000000  -0.000003   0.000000
    12  H    0.000005   0.000004  -0.000001  -0.000010   0.000006  -0.000001
    13  H    0.000005   0.000096   0.000000   0.000090  -0.000383   0.000001
    14  H    0.000003  -0.000002  -0.000001   0.000005  -0.000004   0.000000
    15  H    0.000000   0.000002   0.000001  -0.000003   0.000001   0.000000
    16  H   -0.000034  -0.000021  -0.000002   0.000022  -0.000016   0.000001
    17  H   -0.000008  -0.000004   0.000007   0.000003   0.000035   0.000001
    18  C    0.001030   0.001709   0.000578  -0.001348   0.042763  -0.000611
    19  C   -0.002532  -0.007056   0.002644  -0.000047  -0.024871   0.000736
    20  O    0.000919   0.001170  -0.000088  -0.000254  -0.001180  -0.000069
    21  O    0.000073   0.000300  -0.000002  -0.000012  -0.000351  -0.000010
    22  H    0.000038   0.000068   0.000004  -0.000013   0.001076  -0.000009
    23  N   -0.003073   0.001253  -0.002418  -0.001191   0.012877  -0.000025
    24  C   -0.001341  -0.005089   0.003066  -0.002011  -0.003146  -0.000283
    25  H   -0.002193   0.000940  -0.000256   0.000085   0.000729   0.000019
    26  C    0.000940   0.000151  -0.000757   0.000387   0.005431  -0.000069
    27  H   -0.000256  -0.000757   0.003465  -0.000432  -0.002278  -0.000111
    28  H    0.000085   0.000387  -0.000432   0.002101   0.001294  -0.000120
    29  C    0.000729   0.005431  -0.002278   0.001294  -0.014486   0.000073
    30  H    0.000019  -0.000069  -0.000111  -0.000120   0.000073  -0.000288
    31  H    0.000071   0.000218   0.000014   0.000092  -0.001688  -0.000015
    32  H   -0.000018   0.000126  -0.000099   0.000148  -0.001810   0.000139
    33  H   -0.000028   0.000256   0.000005  -0.000023   0.001204  -0.000019
    34  H   -0.000339  -0.000581   0.000071  -0.000027  -0.002433  -0.000017
    35  Cu   0.001335   0.002064  -0.001235   0.003478  -0.014767   0.000430
    36  Cl  -0.000217  -0.000072  -0.000054   0.000547  -0.001307   0.000034
    37  O    0.000066   0.000725   0.000069   0.000267  -0.000728   0.000029
    38  O    0.000005   0.000000   0.000003  -0.000025  -0.000001   0.000000
    39  H   -0.000032  -0.000281   0.000001  -0.000123   0.000517  -0.000014
    40  H    0.000005   0.000005  -0.000006   0.000097  -0.000466  -0.000002
    41  H    0.000002  -0.000004   0.000000  -0.000006   0.000004  -0.000001
    42  H   -0.000011  -0.000001  -0.000002   0.000018  -0.000006   0.000001
    43  H    0.000009  -0.000005   0.000000  -0.000008   0.000021   0.000000
              31         32         33         34         35         36
     1  C    0.000037   0.000048   0.000025   0.000005  -0.007067   0.002111
     2  C   -0.000004  -0.000011   0.000006   0.000135   0.004815  -0.003416
     3  C    0.000014   0.000000   0.000000  -0.000013   0.001887   0.000405
     4  C   -0.000007   0.000000   0.000000   0.000004   0.000154  -0.000088
     5  C    0.000007   0.000001   0.000000   0.000004  -0.000131  -0.000612
     6  N    0.000001   0.000001   0.000001  -0.000006  -0.000434   0.002012
     7  O   -0.000014  -0.000004  -0.000002  -0.000007  -0.000928  -0.000039
     8  O   -0.000073  -0.000033  -0.000016  -0.000203  -0.018502  -0.006470
     9  H    0.000000   0.000000   0.000000   0.000000   0.000061  -0.000044
    10  H    0.000004   0.000001   0.000000  -0.000002   0.000019   0.000159
    11  H    0.000000   0.000000   0.000000   0.000000   0.000131  -0.000002
    12  H    0.000004   0.000001   0.000000   0.000000   0.000068  -0.000011
    13  H   -0.000045  -0.000025  -0.000006  -0.000063  -0.001209   0.000330
    14  H   -0.000001   0.000000   0.000000   0.000000   0.000159  -0.000368
    15  H    0.000000   0.000000   0.000000   0.000000  -0.000106   0.000055
    16  H   -0.000004  -0.000001   0.000000   0.000006   0.000175  -0.000051
    17  H    0.000001   0.000002   0.000000   0.000002  -0.000105  -0.000011
    18  C    0.004721   0.004271  -0.002015   0.001549   0.054141   0.010263
    19  C   -0.002944  -0.002207   0.000967   0.003410  -0.027924  -0.006923
    20  O   -0.000410  -0.000157  -0.000004  -0.001181  -0.018040  -0.006474
    21  O   -0.000064  -0.000084  -0.000029  -0.000409  -0.000363  -0.000100
    22  H    0.000099   0.000089  -0.000070  -0.000009   0.000741   0.000184
    23  N    0.002001   0.001172  -0.000352  -0.000312   0.003407   0.011327
    24  C    0.000315   0.000845  -0.000497   0.001716   0.011632   0.001753
    25  H    0.000071  -0.000018  -0.000028  -0.000339   0.001335  -0.000217
    26  C    0.000218   0.000126   0.000256  -0.000581   0.002064  -0.000072
    27  H    0.000014  -0.000099   0.000005   0.000071  -0.001235  -0.000054
    28  H    0.000092   0.000148  -0.000023  -0.000027   0.003478   0.000547
    29  C   -0.001688  -0.001810   0.001204  -0.002433  -0.014767  -0.001307
    30  H   -0.000015   0.000139  -0.000019  -0.000017   0.000430   0.000034
    31  H   -0.000332  -0.000210   0.000025  -0.000125  -0.001579  -0.000110
    32  H   -0.000210  -0.000512   0.000154  -0.000145  -0.001692  -0.000093
    33  H    0.000025   0.000154   0.000205   0.000025   0.000489   0.000012
    34  H   -0.000125  -0.000145   0.000025   0.001114  -0.001474   0.000022
    35  Cu  -0.001579  -0.001692   0.000489  -0.001474   0.831449  -0.000846
    36  Cl  -0.000110  -0.000093   0.000012   0.000022  -0.000846   0.058372
    37  O   -0.000273  -0.000066  -0.000018  -0.000132  -0.004915  -0.003970
    38  O   -0.000003   0.000000   0.000000  -0.000002  -0.000275   0.000236
    39  H    0.000199   0.000053  -0.000006   0.000049   0.001171   0.000523
    40  H   -0.000101  -0.000029   0.000000  -0.000019  -0.000457  -0.000347
    41  H    0.000002   0.000000   0.000000  -0.000001   0.000000   0.000034
    42  H   -0.000002   0.000000   0.000000   0.000004   0.000161  -0.000232
    43  H    0.000003   0.000002   0.000000   0.000002   0.000038  -0.000051
              37         38         39         40         41         42
     1  C    0.001317   0.000023  -0.000167   0.000213  -0.000054   0.000074
     2  C   -0.000275   0.000149   0.000036   0.000129   0.000039  -0.000126
     3  C   -0.000130  -0.000109  -0.000012   0.000003  -0.000002   0.000092
     4  C    0.000060   0.000026   0.000003  -0.000011   0.000012  -0.000062
     5  C    0.000043   0.000009  -0.000024   0.000124  -0.000003   0.000060
     6  N   -0.000068  -0.000031   0.000002   0.000005  -0.000002   0.000003
     7  O   -0.000005  -0.000005   0.000014  -0.000030  -0.000001   0.000004
     8  O    0.001937  -0.000056  -0.000061  -0.000456  -0.000012  -0.000030
     9  H    0.000001   0.000001   0.000000   0.000006   0.000008  -0.000010
    10  H   -0.000006  -0.000011  -0.000014  -0.000007  -0.000028   0.000032
    11  H   -0.000014  -0.000007   0.000002  -0.000009  -0.000001   0.000008
    12  H    0.000011   0.000002  -0.000010   0.000020   0.000002  -0.000003
    13  H   -0.000434   0.000039   0.000157  -0.000376   0.000011  -0.000075
    14  H   -0.000017  -0.000022   0.000007  -0.000008   0.000005   0.000029
    15  H    0.000006   0.000006  -0.000002   0.000002  -0.000002  -0.000004
    16  H   -0.000012   0.000001   0.000006  -0.000008   0.000001  -0.000005
    17  H    0.000023   0.000002  -0.000003   0.000008  -0.000001   0.000001
    18  C    0.006017   0.000135  -0.002675   0.001861   0.000002  -0.000149
    19  C   -0.005320  -0.000088   0.001918  -0.000868  -0.000005   0.000127
    20  O    0.001190  -0.000029   0.000013  -0.000443  -0.000004   0.000003
    21  O    0.000006   0.000000  -0.000002  -0.000019   0.000000  -0.000001
    22  H    0.000086   0.000002  -0.000067   0.000036   0.000000  -0.000004
    23  N   -0.000765   0.000046  -0.000880   0.001065   0.000003  -0.000018
    24  C    0.001706   0.000017  -0.000301   0.000293  -0.000016   0.000007
    25  H    0.000066   0.000005  -0.000032   0.000005   0.000002  -0.000011
    26  C    0.000725   0.000000  -0.000281   0.000005  -0.000004  -0.000001
    27  H    0.000069   0.000003   0.000001  -0.000006   0.000000  -0.000002
    28  H    0.000267  -0.000025  -0.000123   0.000097  -0.000006   0.000018
    29  C   -0.000728  -0.000001   0.000517  -0.000466   0.000004  -0.000006
    30  H    0.000029   0.000000  -0.000014  -0.000002  -0.000001   0.000001
    31  H   -0.000273  -0.000003   0.000199  -0.000101   0.000002  -0.000002
    32  H   -0.000066   0.000000   0.000053  -0.000029   0.000000   0.000000
    33  H   -0.000018   0.000000  -0.000006   0.000000   0.000000   0.000000
    34  H   -0.000132  -0.000002   0.000049  -0.000019  -0.000001   0.000004
    35  Cu  -0.004915  -0.000275   0.001171  -0.000457   0.000000   0.000161
    36  Cl  -0.003970   0.000236   0.000523  -0.000347   0.000034  -0.000232
    37  O    0.000939   0.000048   0.000614  -0.000686  -0.000008   0.000014
    38  O    0.000048  -0.000264  -0.000011   0.000007   0.000000   0.000186
    39  H    0.000614  -0.000011  -0.000284   0.000283   0.000006  -0.000003
    40  H   -0.000686   0.000007   0.000283  -0.000455   0.000000  -0.000002
    41  H   -0.000008   0.000000   0.000006   0.000000  -0.000007   0.000008
    42  H    0.000014   0.000186  -0.000003  -0.000002   0.000008  -0.000138
    43  H    0.000014  -0.000002  -0.000008   0.000024  -0.000001   0.000007
              43
     1  C   -0.000338
     2  C    0.000497
     3  C   -0.000144
     4  C    0.000057
     5  C   -0.000215
     6  N   -0.000205
     7  O   -0.000005
     8  O    0.000091
     9  H    0.000004
    10  H   -0.000022
    11  H    0.000009
    12  H   -0.000005
    13  H    0.000311
    14  H    0.000016
    15  H   -0.000015
    16  H    0.000083
    17  H   -0.000011
    18  C   -0.000109
    19  C    0.000038
    20  O    0.000006
    21  O    0.000000
    22  H   -0.000001
    23  N   -0.000099
    24  C   -0.000016
    25  H    0.000009
    26  C   -0.000005
    27  H    0.000000
    28  H   -0.000008
    29  C    0.000021
    30  H    0.000000
    31  H    0.000003
    32  H    0.000002
    33  H    0.000000
    34  H    0.000002
    35  Cu   0.000038
    36  Cl  -0.000051
    37  O    0.000014
    38  O   -0.000002
    39  H   -0.000008
    40  H    0.000024
    41  H   -0.000001
    42  H    0.000007
    43  H   -0.000066
 Mulliken charges and spin densities:
               1          2
     1  C    0.298526  -0.000635
     2  C    0.037872   0.000712
     3  C   -0.119038   0.000162
     4  C   -0.424574  -0.000097
     5  C   -0.138175  -0.000117
     6  N   -0.411435   0.000412
     7  O   -0.384259  -0.000489
     8  O   -0.249641   0.005947
     9  H    0.205316   0.000001
    10  H    0.175178   0.000055
    11  H    0.212646   0.000018
    12  H    0.196685  -0.000001
    13  H    0.350113   0.000044
    14  H    0.209530  -0.000287
    15  H    0.192064   0.000030
    16  H    0.261760  -0.000016
    17  H    0.457356   0.000101
    18  C    0.788079   0.011743
    19  C   -0.391257  -0.009946
    20  O   -0.393925   0.032271
    21  O   -0.409431   0.000753
    22  H    0.454430  -0.000078
    23  N   -0.276911   0.095912
    24  C   -0.039829  -0.006055
    25  H    0.463173  -0.003940
    26  C   -0.228720   0.001325
    27  H    0.180651   0.002434
    28  H    0.188355   0.002610
    29  C   -0.330080  -0.002843
    30  H    0.197271  -0.000212
    31  H    0.158244  -0.000176
    32  H    0.175617  -0.000144
    33  H    0.205751   0.000289
    34  H    0.235052   0.000621
    35  Cu  -0.064469   0.815958
    36  Cl  -0.515447   0.056470
    37  O   -0.731736  -0.002653
    38  O   -0.767731   0.000003
    39  H    0.445018   0.000598
    40  H    0.500205  -0.000620
    41  H    0.425391  -0.000019
    42  H    0.399769  -0.000045
    43  H    0.462605  -0.000094
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.298526  -0.000635
     2  C    0.299632   0.000696
     3  C    0.290293   0.000179
     4  C   -0.044081  -0.000042
     5  C    0.263419  -0.000373
     6  N    0.401283   0.000362
     7  O    0.073097  -0.000388
     8  O   -0.249641   0.005947
    18  C    0.788079   0.011743
    19  C   -0.156205  -0.009324
    20  O   -0.393925   0.032271
    21  O    0.045000   0.000675
    23  N    0.186262   0.091972
    24  C    0.329177  -0.001011
    26  C    0.126795   0.000937
    29  C    0.051288  -0.002698
    35  Cu  -0.064469   0.815958
    36  Cl  -0.515447   0.056470
    37  O    0.213488  -0.002676
    38  O    0.057430  -0.000060
 APT charges:
               1
     1  C    1.689208
     2  C    0.123108
     3  C    0.102911
     4  C    0.034266
     5  C    0.359302
     6  N   -0.528655
     7  O   -0.969174
     8  O   -1.288075
     9  H    0.035716
    10  H    0.037151
    11  H    0.001277
    12  H    0.024763
    13  H    0.459091
    14  H    0.043008
    15  H    0.017475
    16  H    0.054256
    17  H    0.458687
    18  C    1.612419
    19  C    0.180298
    20  O   -1.191278
    21  O   -0.976687
    22  H    0.437818
    23  N   -0.748185
    24  C    0.356211
    25  H    0.229014
    26  C    0.065206
    27  H   -0.033930
    28  H    0.024537
    29  C    0.110195
    30  H    0.012468
    31  H   -0.026223
    32  H   -0.013363
    33  H    0.020880
    34  H    0.033483
    35  Cu   1.968364
    36  Cl  -0.957747
    37  O   -0.978670
    38  O   -0.856881
    39  H    0.375475
    40  H    0.609412
    41  H    0.365356
    42  H    0.442283
    43  H    0.285228
 Sum of APT charges =   2.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.689208
     2  C    0.177363
     3  C    0.128952
     4  C    0.107133
     5  C    0.419785
     6  N    0.215664
     7  O   -0.510487
     8  O   -1.288075
    18  C    1.612419
    19  C    0.213781
    20  O   -1.191278
    21  O   -0.538869
    23  N   -0.519172
    24  C    0.346818
    26  C    0.051451
    29  C    0.117712
    35  Cu   1.968364
    36  Cl  -0.957747
    37  O    0.006218
    38  O   -0.049242
 Electronic spatial extent (au):  <R**2>=           7449.2621
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              8.0127    Y=              6.5808    Z=             -3.0033  Tot=             10.7950
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -5.2330   YY=            -99.4004   ZZ=            -99.9796
   XY=             11.2619   XZ=            -11.9558   YZ=            -16.8155
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             62.9714   YY=            -31.1961   ZZ=            -31.7753
   XY=             11.2619   XZ=            -11.9558   YZ=            -16.8155
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            145.0283  YYY=             38.8287  ZZZ=             20.4693  XYY=             15.9056
  XXY=              6.6495  XXZ=            -63.5714  XZZ=             24.8920  YZZ=            -31.1926
  YYZ=             18.4159  XYZ=            -28.1414
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4579.3297 YYYY=          -1603.1640 ZZZZ=           -678.5510 XXXY=            263.9706
 XXXZ=           -161.3743 YYYX=            223.4191 YYYZ=           -125.9155 ZZZX=            -10.8895
 ZZZY=           -153.5449 XXYY=           -914.6455 XXZZ=          -1000.8263 YYZZ=           -361.4458
 XXYZ=            -18.3053 YYXZ=             42.6420 ZZXY=            -28.6962
 N-N= 2.569885156266D+03 E-N=-1.233876071462D+04  KE= 3.044863028344D+03
  Exact polarizability: 236.563  -6.754 226.436   3.090   5.269 186.296
 Approx polarizability: 200.501  -2.369 198.656   1.837   1.308 173.301
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00623       7.00153       2.49832       2.33546
     2  C(13)              0.00014       0.15263       0.05446       0.05091
     3  C(13)             -0.00004      -0.04146      -0.01479      -0.01383
     4  C(13)              0.00000       0.00056       0.00020       0.00019
     5  C(13)              0.00001       0.01320       0.00471       0.00440
     6  N(14)             -0.00028      -0.09073      -0.03237      -0.03026
     7  O(17)             -0.00033       0.19958       0.07122       0.06657
     8  O(17)              0.07431     -45.04760     -16.07410     -15.02626
     9  H(1)               0.00000       0.00133       0.00047       0.00044
    10  H(1)               0.00000       0.00312       0.00111       0.00104
    11  H(1)               0.00000       0.02038       0.00727       0.00680
    12  H(1)               0.00000      -0.00012      -0.00004      -0.00004
    13  H(1)               0.00002       0.09526       0.03399       0.03178
    14  H(1)               0.00000       0.00739       0.00264       0.00247
    15  H(1)               0.00000      -0.00042      -0.00015      -0.00014
    16  H(1)              -0.00002      -0.08872      -0.03166      -0.02959
    17  H(1)               0.00008       0.36666       0.13083       0.12230
    18  C(13)             -0.00266      -2.99525      -1.06878      -0.99911
    19  C(13)             -0.00235      -2.64582      -0.94409      -0.88255
    20  O(17)              0.06331     -38.38125     -13.69538     -12.80261
    21  O(17)             -0.00037       0.22561       0.08050       0.07526
    22  H(1)               0.00003       0.11811       0.04214       0.03940
    23  N(14)              0.06630      21.42025       7.64328       7.14503
    24  C(13)             -0.00222      -2.49516      -0.89034      -0.83230
    25  H(1)              -0.00142      -6.33957      -2.26211      -2.11465
    26  C(13)              0.00012       0.13297       0.04745       0.04436
    27  H(1)               0.00116       5.19279       1.85292       1.73213
    28  H(1)               0.00086       3.86572       1.37938       1.28946
    29  C(13)             -0.00006      -0.06184      -0.02207      -0.02063
    30  H(1)              -0.00007      -0.30398      -0.10847      -0.10140
    31  H(1)              -0.00003      -0.13798      -0.04923      -0.04602
    32  H(1)              -0.00001      -0.06288      -0.02244      -0.02097
    33  H(1)               0.00016       0.72304       0.25800       0.24118
    34  H(1)               0.00033       1.47089       0.52485       0.49064
    35  Cu(63)             0.09092     107.83666      38.47880      35.97044
    36  Cl(35)             0.03119      13.67724       4.88038       4.56224
    37  O(17)              0.00410      -2.48267      -0.88588      -0.82813
    38  O(17)             -0.00006       0.03391       0.01210       0.01131
    39  H(1)               0.00001       0.02940       0.01049       0.00981
    40  H(1)              -0.00009      -0.41055      -0.14650      -0.13695
    41  H(1)               0.00000       0.00260       0.00093       0.00087
    42  H(1)               0.00001       0.02500       0.00892       0.00834
    43  H(1)               0.00000       0.01133       0.00404       0.00378
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.007418      0.002613     -0.010031
     2   Atom        0.003090     -0.001151     -0.001939
     3   Atom        0.001577     -0.000576     -0.001001
     4   Atom        0.001854     -0.000935     -0.000919
     5   Atom        0.002148     -0.000991     -0.001157
     6   Atom        0.003358     -0.001708     -0.001650
     7   Atom        0.001492      0.003646     -0.005138
     8   Atom        0.021054      0.003917     -0.024971
     9   Atom        0.001066     -0.000563     -0.000503
    10   Atom        0.002208     -0.001323     -0.000885
    11   Atom        0.000942     -0.000346     -0.000596
    12   Atom        0.001127     -0.000347     -0.000780
    13   Atom        0.007510     -0.003707     -0.003803
    14   Atom        0.002143     -0.000904     -0.001239
    15   Atom        0.001274     -0.000642     -0.000631
    16   Atom        0.001213     -0.000422     -0.000792
    17   Atom        0.000095      0.001083     -0.001178
    18   Atom        0.011352      0.003316     -0.014668
    19   Atom        0.008788     -0.002149     -0.006639
    20   Atom        0.102641     -0.022854     -0.079788
    21   Atom        0.015637     -0.004398     -0.011239
    22   Atom        0.002889     -0.000463     -0.002426
    23   Atom       -0.004305      0.073956     -0.069651
    24   Atom       -0.002751      0.006867     -0.004116
    25   Atom       -0.006980      0.007026     -0.000045
    26   Atom        0.000877     -0.000210     -0.000667
    27   Atom       -0.002153      0.004709     -0.002556
    28   Atom       -0.005271      0.005813     -0.000542
    29   Atom        0.003571     -0.001351     -0.002220
    30   Atom        0.000113      0.000225     -0.000338
    31   Atom        0.000849     -0.001829      0.000980
    32   Atom        0.001649     -0.000057     -0.001591
    33   Atom        0.002592     -0.001119     -0.001473
    34   Atom        0.003090     -0.002026     -0.001063
    35   Atom        1.588832      2.365137     -3.953968
    36   Atom        0.029420      0.066954     -0.096374
    37   Atom       -0.016262     -0.017422      0.033684
    38   Atom        0.000773     -0.001784      0.001012
    39   Atom       -0.005305     -0.006100      0.011405
    40   Atom       -0.003714     -0.006306      0.010020
    41   Atom       -0.000098     -0.000813      0.000911
    42   Atom        0.001000     -0.000932     -0.000068
    43   Atom        0.001965     -0.001413     -0.000552
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.011752     -0.002406     -0.000845
     2   Atom        0.001695     -0.001038     -0.000283
     3   Atom        0.000951      0.000203      0.000106
     4   Atom        0.000237      0.000527      0.000061
     5   Atom       -0.000133     -0.000248      0.000023
     6   Atom        0.000388     -0.001582     -0.000065
     7   Atom        0.003570     -0.001066      0.000573
     8   Atom        0.046002     -0.005664     -0.008321
     9   Atom        0.000085      0.000379      0.000026
    10   Atom        0.000083      0.001369      0.000056
    11   Atom        0.000588      0.000023      0.000011
    12   Atom        0.001092      0.000601      0.000315
    13   Atom       -0.000431     -0.003565      0.000207
    14   Atom       -0.000769     -0.000138      0.000072
    15   Atom       -0.000047     -0.000339      0.000015
    16   Atom        0.001261     -0.000912     -0.000503
    17   Atom        0.001583     -0.000074     -0.000063
    18   Atom       -0.001137      0.005485     -0.002579
    19   Atom       -0.002831      0.003527     -0.000749
    20   Atom        0.122685      0.016605      0.013216
    21   Atom       -0.003288      0.006162     -0.001378
    22   Atom        0.002605      0.000863      0.000368
    23   Atom       -0.114937      0.037305     -0.051649
    24   Atom       -0.005312     -0.001551      0.003839
    25   Atom       -0.006672     -0.001160     -0.015567
    26   Atom       -0.003198     -0.002839      0.002261
    27   Atom       -0.002277     -0.000295      0.001367
    28   Atom       -0.001532     -0.000711      0.007723
    29   Atom       -0.002797     -0.001503      0.000401
    30   Atom       -0.001576     -0.001263      0.001272
    31   Atom       -0.002144     -0.003901      0.002051
    32   Atom       -0.002089     -0.000074      0.000041
    33   Atom       -0.001044     -0.000817      0.000234
    34   Atom       -0.002351      0.004073     -0.001508
    35   Atom       -1.234417      0.331685      0.153049
    36   Atom       -0.212588     -0.117007      0.127510
    37   Atom        0.000157      0.005231      0.002391
    38   Atom       -0.001588      0.003258     -0.001633
    39   Atom        0.000527     -0.003219     -0.001873
    40   Atom       -0.001307      0.006816     -0.002452
    41   Atom       -0.000853      0.001691     -0.001090
    42   Atom       -0.002950      0.003374     -0.002242
    43   Atom        0.000234     -0.001962     -0.000135
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0105    -1.403    -0.501    -0.468  0.2178 -0.1333  0.9668
     1 C(13)  Bbb    -0.0068    -0.908    -0.324    -0.303 -0.5950  0.7672  0.2398
              Bcc     0.0172     2.311     0.825     0.771  0.7737  0.6275 -0.0878
 
              Baa    -0.0022    -0.289    -0.103    -0.096  0.2282 -0.1131  0.9670
     2 C(13)  Bbb    -0.0017    -0.232    -0.083    -0.077 -0.2919  0.9396  0.1788
              Bcc     0.0039     0.521     0.186     0.174  0.9288  0.3231 -0.1814
 
              Baa    -0.0010    -0.138    -0.049    -0.046  0.0310 -0.2894  0.9567
     3 C(13)  Bbb    -0.0009    -0.124    -0.044    -0.042 -0.3604  0.8896  0.2808
              Bcc     0.0020     0.262     0.094     0.087  0.9323  0.3535  0.0767
 
              Baa    -0.0010    -0.137    -0.049    -0.046 -0.1545 -0.2520  0.9553
     4 C(13)  Bbb    -0.0010    -0.128    -0.046    -0.043 -0.1253  0.9641  0.2341
              Bcc     0.0020     0.265     0.094     0.088  0.9800  0.0836  0.1805
 
              Baa    -0.0012    -0.158    -0.056    -0.053  0.0713 -0.0746  0.9947
     5 C(13)  Bbb    -0.0010    -0.134    -0.048    -0.045  0.0478  0.9963  0.0713
              Bcc     0.0022     0.291     0.104     0.097  0.9963 -0.0424 -0.0746
 
              Baa    -0.0021    -0.081    -0.029    -0.027  0.2836 -0.1186  0.9516
     6 N(14)  Bbb    -0.0017    -0.067    -0.024    -0.022 -0.0340  0.9904  0.1336
              Bcc     0.0038     0.148     0.053     0.049  0.9583  0.0703 -0.2768
 
              Baa    -0.0055     0.396     0.141     0.132  0.2233 -0.1480  0.9634
     7 O(17)  Bbb    -0.0008     0.060     0.021     0.020  0.7696 -0.5799 -0.2675
              Bcc     0.0063    -0.456    -0.163    -0.152  0.5983  0.8012 -0.0156
 
              Baa    -0.0351     2.543     0.908     0.848 -0.5886  0.7548  0.2895
     8 O(17)  Bbb    -0.0252     1.825     0.651     0.609  0.2697 -0.1543  0.9505
              Bcc     0.0604    -4.369    -1.559    -1.457  0.7621  0.6376 -0.1127
 
              Baa    -0.0006    -0.316    -0.113    -0.105 -0.2033 -0.2563  0.9450
     9 H(1)   Bbb    -0.0006    -0.302    -0.108    -0.101 -0.1056  0.9652  0.2390
              Bcc     0.0012     0.617     0.220     0.206  0.9734  0.0512  0.2233
 
              Baa    -0.0014    -0.752    -0.268    -0.251 -0.3363 -0.2616  0.9047
    10 H(1)   Bbb    -0.0013    -0.704    -0.251    -0.235 -0.1143  0.9649  0.2365
              Bcc     0.0027     1.456     0.520     0.486  0.9348  0.0239  0.3544
 
              Baa    -0.0006    -0.318    -0.113    -0.106  0.0213 -0.0954  0.9952
    11 H(1)   Bbb    -0.0006    -0.306    -0.109    -0.102 -0.3612  0.9275  0.0966
              Bcc     0.0012     0.624     0.223     0.208  0.9322  0.3616  0.0147
 
              Baa    -0.0010    -0.509    -0.181    -0.170 -0.2810  0.0074  0.9597
    12 H(1)   Bbb    -0.0009    -0.495    -0.176    -0.165 -0.4344  0.8907 -0.1340
              Bcc     0.0019     1.003     0.358     0.335  0.8558  0.4545  0.2471
 
              Baa    -0.0048    -2.581    -0.921    -0.861  0.2744 -0.0712  0.9590
    13 H(1)   Bbb    -0.0037    -1.984    -0.708    -0.662  0.0566  0.9967  0.0578
              Bcc     0.0086     4.566     1.629     1.523  0.9600 -0.0384 -0.2775
 
              Baa    -0.0013    -0.669    -0.239    -0.223 -0.0120 -0.2271  0.9738
    14 H(1)   Bbb    -0.0011    -0.575    -0.205    -0.192  0.2354  0.9458  0.2235
              Bcc     0.0023     1.244     0.444     0.415  0.9718 -0.2319 -0.0421
 
              Baa    -0.0007    -0.369    -0.132    -0.123  0.1656 -0.1340  0.9770
    15 H(1)   Bbb    -0.0006    -0.343    -0.122    -0.114  0.0471  0.9907  0.1279
              Bcc     0.0013     0.712     0.254     0.237  0.9851 -0.0249 -0.1704
 
              Baa    -0.0011    -0.613    -0.219    -0.204  0.2110  0.2818  0.9360
    16 H(1)   Bbb    -0.0011    -0.590    -0.211    -0.197 -0.5146  0.8461 -0.1388
              Bcc     0.0023     1.203     0.429     0.401  0.8311  0.4524 -0.3236
 
              Baa    -0.0012    -0.632    -0.226    -0.211  0.1676 -0.0895  0.9818
    17 H(1)   Bbb    -0.0011    -0.568    -0.203    -0.190  0.7880 -0.5863 -0.1879
              Bcc     0.0022     1.200     0.428     0.400  0.5925  0.8051 -0.0277
 
              Baa    -0.0161    -2.154    -0.769    -0.719 -0.1901  0.1186  0.9746
    18 C(13)  Bbb     0.0033     0.444     0.158     0.148  0.1935  0.9777 -0.0812
              Bcc     0.0127     1.710     0.610     0.571  0.9625 -0.1732  0.2088
 
              Baa    -0.0074    -0.994    -0.355    -0.332 -0.2082  0.0272  0.9777
    19 C(13)  Bbb    -0.0028    -0.381    -0.136    -0.127  0.2303  0.9729  0.0219
              Bcc     0.0102     1.375     0.491     0.459  0.9506 -0.2297  0.2088
 
              Baa    -0.0983     7.114     2.538     2.373 -0.5058  0.8491 -0.1524
    20 O(17)  Bbb    -0.0811     5.868     2.094     1.957 -0.1482  0.0886  0.9850
              Bcc     0.1794   -12.982    -4.632    -4.330  0.8498  0.5208  0.0810
 
              Baa    -0.0126     0.914     0.326     0.305 -0.2031  0.0822  0.9757
    21 O(17)  Bbb    -0.0049     0.355     0.127     0.118  0.1716  0.9840 -0.0472
              Bcc     0.0175    -1.269    -0.453    -0.423  0.9640 -0.1579  0.2140
 
              Baa    -0.0026    -1.369    -0.488    -0.457 -0.1795  0.0504  0.9825
    22 H(1)   Bbb    -0.0019    -0.999    -0.356    -0.333 -0.4579  0.8796 -0.1288
              Bcc     0.0044     2.368     0.845     0.790  0.8707  0.4729  0.1348
 
              Baa    -0.0868    -3.346    -1.194    -1.116  0.7565  0.3670 -0.5413
    23 N(14)  Bbb    -0.0862    -3.325    -1.186    -1.109  0.3324  0.4970  0.8016
              Bcc     0.1730     6.671     2.380     2.225 -0.5632  0.7863 -0.2540
 
              Baa    -0.0054    -0.720    -0.257    -0.240 -0.3234 -0.4084  0.8536
    24 C(13)  Bbb    -0.0050    -0.676    -0.241    -0.225  0.8632  0.2423  0.4429
              Bcc     0.0104     1.396     0.498     0.466 -0.3877  0.8801  0.2741
 
              Baa    -0.0156    -8.349    -2.979    -2.785  0.5296  0.5805  0.6185
    25 H(1)   Bbb    -0.0046    -2.437    -0.870    -0.813  0.8315 -0.2113 -0.5138
              Bcc     0.0202    10.787     3.849     3.598 -0.1676  0.7864 -0.5946
 
              Baa    -0.0030    -0.396    -0.141    -0.132  0.7402  0.5712  0.3546
    26 C(13)  Bbb    -0.0027    -0.363    -0.130    -0.121  0.0874 -0.6047  0.7917
              Bcc     0.0057     0.759     0.271     0.253  0.6666 -0.5550 -0.4975
 
              Baa    -0.0029    -1.563    -0.558    -0.521  0.7136  0.3239 -0.6212
    27 H(1)   Bbb    -0.0027    -1.443    -0.515    -0.481  0.6410  0.0558  0.7655
              Bcc     0.0056     3.006     1.073     1.003 -0.2825  0.9445  0.1678
 
              Baa    -0.0059    -3.134    -1.118    -1.045 -0.5140 -0.5188  0.6831
    28 H(1)   Bbb    -0.0053    -2.819    -1.006    -0.940  0.8518 -0.2149  0.4777
              Bcc     0.0112     5.952     2.124     1.986 -0.1011  0.8274  0.5524
 
              Baa    -0.0028    -0.380    -0.135    -0.127  0.4292  0.6388  0.6385
    29 C(13)  Bbb    -0.0023    -0.312    -0.111    -0.104 -0.1234 -0.6588  0.7421
              Bcc     0.0052     0.692     0.247     0.231  0.8948 -0.3973 -0.2039
 
              Baa    -0.0014    -0.756    -0.270    -0.252  0.7967  0.4867  0.3583
    30 H(1)   Bbb    -0.0014    -0.725    -0.259    -0.242  0.0200 -0.6138  0.7892
              Bcc     0.0028     1.482     0.529     0.494 -0.6041  0.6216  0.4988
 
              Baa    -0.0031    -1.632    -0.582    -0.544  0.7027  0.6077  0.3700
    31 H(1)   Bbb    -0.0029    -1.541    -0.550    -0.514 -0.2714  0.7097 -0.6501
              Bcc     0.0059     3.173     1.132     1.058 -0.6577  0.3564  0.6637
 
              Baa    -0.0016    -0.850    -0.303    -0.284  0.0464  0.0366  0.9983
    32 H(1)   Bbb    -0.0015    -0.779    -0.278    -0.260  0.5559  0.8294 -0.0562
              Bcc     0.0031     1.629     0.581     0.543  0.8300 -0.5575 -0.0181
 
              Baa    -0.0016    -0.872    -0.311    -0.291  0.1588 -0.1237  0.9795
    33 H(1)   Bbb    -0.0014    -0.742    -0.265    -0.248  0.2677  0.9604  0.0778
              Bcc     0.0030     1.615     0.576     0.539  0.9503 -0.2498 -0.1856
 
              Baa    -0.0036    -1.901    -0.678    -0.634 -0.4987  0.0834  0.8627
    34 H(1)   Bbb    -0.0029    -1.567    -0.559    -0.523  0.3101  0.9467  0.0877
              Bcc     0.0065     3.468     1.237     1.157  0.8094 -0.3113  0.4980
 
              Baa    -3.9822  -563.802  -201.178  -188.064 -0.0676 -0.0372  0.9970
    35 Cu(63) Bbb     0.7104   100.585    35.891    33.552  0.8026  0.5916  0.0765
              Bcc     3.2717   463.217   165.287   154.512 -0.5927  0.8053 -0.0102
 
              Baa    -0.1664    -8.708    -3.107    -2.905  0.3616 -0.1714  0.9165
    36 Cl(35) Bbb    -0.1652    -8.646    -3.085    -2.884  0.6908  0.7094 -0.1399
              Bcc     0.3316    17.354     6.192     5.789 -0.6262  0.6837  0.3749
 
              Baa    -0.0175     1.269     0.453     0.423  0.1153  0.9916 -0.0581
    37 O(17)  Bbb    -0.0168     1.215     0.434     0.405  0.9880 -0.1206 -0.0967
              Bcc     0.0343    -2.485    -0.887    -0.829  0.1029  0.0462  0.9936
 
              Baa    -0.0026     0.185     0.066     0.062  0.2576  0.9458  0.1976
    38 O(17)  Bbb    -0.0024     0.171     0.061     0.057  0.7081 -0.0456 -0.7047
              Bcc     0.0049    -0.356    -0.127    -0.119  0.6575 -0.3214  0.6814
 
              Baa    -0.0064    -3.399    -1.213    -1.134 -0.3628  0.9313  0.0324
    39 H(1)   Bbb    -0.0058    -3.115    -1.111    -1.039  0.9138  0.3487  0.2085
              Bcc     0.0122     6.514     2.324     2.173 -0.1828 -0.1053  0.9775
 
              Baa    -0.0069    -3.679    -1.313    -1.227  0.5877  0.8000 -0.1208
    40 H(1)   Bbb    -0.0063    -3.374    -1.204    -1.126  0.7149 -0.5833 -0.3856
              Bcc     0.0132     7.053     2.517     2.353  0.3790 -0.1402  0.9147
 
              Baa    -0.0014    -0.740    -0.264    -0.247  0.7294  0.6439 -0.2311
    41 H(1)   Bbb    -0.0013    -0.708    -0.253    -0.236 -0.3951  0.6723  0.6261
              Bcc     0.0027     1.448     0.517     0.483  0.5585 -0.3653  0.7447
 
              Baa    -0.0031    -1.670    -0.596    -0.557  0.7134  0.6153 -0.3355
    42 H(1)   Bbb    -0.0028    -1.472    -0.525    -0.491 -0.1859  0.6277  0.7559
              Bcc     0.0059     3.142     1.121     1.048  0.6757 -0.4769  0.5622
 
              Baa    -0.0016    -0.867    -0.309    -0.289  0.4779  0.0299  0.8779
    43 H(1)   Bbb    -0.0014    -0.762    -0.272    -0.254 -0.0673  0.9977  0.0026
              Bcc     0.0031     1.630     0.581     0.544  0.8758  0.0603 -0.4788
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Sep  1 04:09:07 2022, MaxMem=  1073741824 cpu:        28.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 3.15245541D+00 2.58910157D+00-1.18157441D+00
 Polarizability= 2.36563021D+02-6.75408708D+00 2.26436361D+02
                 3.09019012D+00 5.26925535D+00 1.86296089D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -9.7581   -0.0019    0.0032    0.0040    8.0714   17.9949
 Low frequencies ---   24.9875   29.5457   46.5868
 Diagonal vibrational polarizability:
      409.5916985     405.1709105     538.1351594
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     19.3146                26.9449                46.3921
 Red. masses --      5.8871                 5.2401                 3.9794
 Frc consts  --      0.0013                 0.0022                 0.0050
 IR Inten    --      1.0886                 5.8678                 9.1050
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.04    -0.03  -0.04  -0.08    -0.01  -0.01  -0.01
     2   6     0.02   0.02   0.08     0.01   0.01   0.01    -0.01   0.01  -0.05
     3   6    -0.03  -0.04   0.12    -0.05   0.13   0.05     0.01   0.03  -0.07
     4   6    -0.05  -0.07   0.06    -0.01   0.16   0.15     0.01   0.04  -0.04
     5   6     0.00   0.00   0.01     0.10   0.08   0.19     0.00   0.02  -0.02
     6   7     0.02   0.04   0.00     0.09  -0.02   0.10    -0.01   0.00  -0.03
     7   8     0.00  -0.01   0.12    -0.13  -0.04  -0.21    -0.04   0.00  -0.09
     8   8    -0.01   0.01  -0.07     0.03  -0.10  -0.02     0.03  -0.04   0.12
     9   1    -0.07  -0.09   0.09    -0.03   0.24   0.22     0.01   0.05  -0.04
    10   1    -0.08  -0.10   0.01    -0.04   0.17   0.13     0.01   0.05  -0.03
    11   1    -0.01  -0.02   0.18    -0.05   0.14   0.07     0.00   0.02  -0.09
    12   1    -0.06  -0.09   0.14    -0.12   0.16  -0.01     0.03   0.05  -0.08
    13   1     0.01   0.03  -0.05     0.10  -0.04   0.08     0.00   0.00  -0.01
    14   1    -0.01   0.00  -0.05     0.15   0.07   0.24     0.01   0.02  -0.01
    15   1     0.02   0.03   0.05     0.12   0.10   0.23     0.00   0.01  -0.03
    16   1     0.05   0.07   0.12     0.02  -0.04  -0.02    -0.04   0.00  -0.06
    17   1     0.02  -0.01   0.20    -0.18   0.02  -0.24    -0.08   0.03  -0.19
    18   6     0.00  -0.06   0.16    -0.03   0.04   0.03     0.04   0.02   0.03
    19   6    -0.03  -0.07  -0.01     0.00   0.04   0.04     0.06   0.02  -0.07
    20   8     0.03  -0.01   0.17    -0.04   0.02   0.00     0.03   0.03   0.13
    21   8     0.00  -0.10   0.31    -0.05   0.07   0.05     0.05   0.02   0.01
    22   1     0.02  -0.09   0.41    -0.07   0.07   0.04     0.04   0.02   0.08
    23   7    -0.03  -0.01  -0.09     0.02   0.01   0.00     0.03   0.02   0.05
    24   6     0.00   0.04  -0.14     0.08   0.00   0.01    -0.05  -0.04   0.11
    25   1    -0.08  -0.04  -0.13     0.01   0.00  -0.01     0.08   0.08   0.10
    26   6     0.01   0.10  -0.10     0.10   0.01   0.06    -0.17   0.00  -0.07
    27   1     0.01   0.02  -0.19     0.08   0.01   0.02     0.06  -0.01   0.16
    28   1     0.01   0.06  -0.14     0.10  -0.02  -0.02    -0.14  -0.13   0.22
    29   6    -0.01   0.03  -0.07     0.05   0.05   0.09    -0.03   0.08  -0.21
    30   1     0.02   0.14  -0.15     0.14   0.01   0.09    -0.20   0.00  -0.09
    31   1     0.01   0.14  -0.05     0.11   0.00   0.04    -0.30  -0.03  -0.09
    32   1     0.01   0.00  -0.13     0.05   0.06   0.11     0.11   0.12  -0.27
    33   1    -0.02   0.07  -0.01     0.05   0.06   0.11    -0.12   0.15  -0.34
    34   1    -0.06  -0.19  -0.03    -0.03   0.06   0.06     0.18  -0.06  -0.12
    35  29     0.02   0.03  -0.07    -0.01  -0.03  -0.03     0.03   0.02   0.05
    36  17     0.02   0.03  -0.10    -0.05  -0.05  -0.08     0.00   0.00  -0.03
    37   8     0.01   0.04  -0.04     0.03  -0.04  -0.03    -0.03  -0.08   0.07
    38   8    -0.07  -0.12  -0.06     0.02  -0.09  -0.08    -0.03  -0.14  -0.03
    39   1    -0.01   0.11  -0.03     0.04  -0.03  -0.01    -0.05  -0.09   0.04
    40   1    -0.02  -0.01  -0.04     0.03  -0.06  -0.05    -0.05  -0.11   0.06
    41   1    -0.12  -0.18  -0.09     0.02  -0.11  -0.09    -0.03  -0.23  -0.09
    42   1    -0.09  -0.06  -0.10     0.02  -0.07  -0.09    -0.05  -0.05  -0.10
    43   1     0.06   0.09   0.00     0.14  -0.08   0.11    -0.01  -0.01  -0.03
                      4                      5                      6
                      A                      A                      A
 Frequencies --     49.1318                60.1440                66.9705
 Red. masses --      5.5976                 5.1738                 6.3157
 Frc consts  --      0.0080                 0.0110                 0.0167
 IR Inten    --      7.0581                16.9279                 2.8934
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.06   0.12     0.07  -0.02  -0.04    -0.01   0.02   0.03
     2   6    -0.01   0.01   0.05     0.06  -0.10   0.00    -0.03   0.03  -0.04
     3   6     0.05   0.04  -0.01     0.07  -0.04  -0.01     0.02   0.03  -0.08
     4   6     0.16   0.04  -0.05     0.06  -0.02   0.07    -0.03   0.04  -0.04
     5   6     0.11   0.06  -0.06     0.04  -0.09   0.12    -0.07   0.00  -0.02
     6   7     0.03   0.02   0.02     0.04  -0.12   0.09    -0.04   0.03  -0.03
     7   8    -0.06  -0.09   0.20     0.14   0.00  -0.08    -0.02   0.03  -0.03
     8   8     0.02  -0.11   0.10     0.02   0.03  -0.03     0.02   0.01   0.16
     9   1     0.19   0.09  -0.12     0.06   0.00   0.07    -0.04   0.02  -0.04
    10   1     0.22  -0.01  -0.01     0.06   0.03   0.09    -0.04   0.09  -0.02
    11   1     0.00   0.10  -0.05     0.07  -0.06  -0.03     0.02  -0.03  -0.14
    12   1     0.06   0.00   0.03     0.07   0.00  -0.04     0.08   0.08  -0.10
    13   1     0.06  -0.02   0.06     0.03  -0.10   0.11    -0.05   0.03  -0.03
    14   1     0.17   0.05  -0.06     0.03  -0.08   0.18    -0.10   0.02   0.01
    15   1     0.06   0.11  -0.11     0.04  -0.13   0.10    -0.06  -0.04  -0.02
    16   1    -0.09   0.04   0.05     0.08  -0.16  -0.03    -0.07   0.03  -0.06
    17   1    -0.08  -0.05   0.20     0.17  -0.05  -0.07    -0.04   0.04  -0.12
    18   6    -0.04   0.02   0.02    -0.01  -0.02   0.04     0.01   0.01   0.03
    19   6     0.01   0.02  -0.05    -0.05  -0.01   0.03     0.03   0.01   0.02
    20   8    -0.06   0.00   0.04     0.03   0.02   0.00     0.02  -0.01  -0.10
    21   8    -0.06   0.06   0.05     0.00  -0.06   0.09    -0.02   0.04   0.17
    22   1    -0.09   0.06   0.09     0.04  -0.06   0.09    -0.04   0.04   0.15
    23   7     0.02  -0.02  -0.03    -0.07   0.04   0.05     0.05  -0.02  -0.02
    24   6     0.03  -0.02  -0.03    -0.12  -0.05   0.14     0.11  -0.04   0.00
    25   1     0.04  -0.03  -0.03    -0.11   0.13   0.09     0.03  -0.01  -0.02
    26   6    -0.01   0.05  -0.07    -0.15  -0.11   0.07     0.12  -0.01   0.03
    27   1     0.09  -0.01  -0.03    -0.11  -0.02   0.22     0.14  -0.03   0.03
    28   1     0.00  -0.06   0.00    -0.14  -0.10   0.16     0.12  -0.08  -0.02
    29   6     0.01   0.09  -0.10    -0.10  -0.04   0.01     0.08   0.04   0.04
    30   1     0.01   0.06  -0.08    -0.17  -0.16   0.11     0.16  -0.01   0.05
    31   1    -0.07   0.04  -0.07    -0.16  -0.16   0.01     0.10  -0.03   0.00
    32   1     0.09   0.11  -0.14    -0.06  -0.02   0.03     0.11   0.06   0.05
    33   1    -0.04   0.15  -0.13    -0.12  -0.05  -0.07     0.06   0.08   0.05
    34   1     0.05  -0.02  -0.07    -0.04  -0.03   0.02     0.01   0.01   0.03
    35  29    -0.03  -0.05  -0.01     0.00   0.07  -0.06     0.04  -0.03  -0.07
    36  17    -0.06  -0.07  -0.03    -0.02   0.06  -0.08     0.09   0.00  -0.01
    37   8    -0.05  -0.03   0.00    -0.07  -0.04  -0.04    -0.29  -0.17  -0.02
    38   8     0.14   0.25  -0.11     0.04   0.18  -0.02    -0.20   0.09   0.16
    39   1     0.00  -0.13   0.00    -0.05  -0.16  -0.09    -0.31  -0.29  -0.14
    40   1     0.01   0.07  -0.02    -0.03   0.03  -0.04    -0.27  -0.09   0.06
    41   1     0.29   0.33  -0.09     0.14   0.30   0.04    -0.18   0.13   0.18
    42   1     0.13   0.20  -0.07     0.08   0.07   0.06    -0.06   0.07   0.17
    43   1    -0.02   0.04   0.02     0.04  -0.17   0.09    -0.04   0.02  -0.03
                      7                      8                      9
                      A                      A                      A
 Frequencies --     77.5312                81.5492                83.3185
 Red. masses --      4.2456                 4.5914                 4.9843
 Frc consts  --      0.0150                 0.0180                 0.0204
 IR Inten    --      7.8995                24.0221                 1.4810
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.02   0.09     0.01   0.09  -0.01     0.05  -0.02  -0.01
     2   6    -0.02  -0.03  -0.03    -0.01   0.03  -0.01     0.05   0.01  -0.05
     3   6     0.10   0.06  -0.15     0.01   0.03  -0.03     0.13   0.11  -0.13
     4   6     0.06   0.10   0.00    -0.10   0.04   0.05     0.18   0.14  -0.05
     5   6    -0.06  -0.04   0.10    -0.13  -0.02   0.09     0.13   0.06   0.01
     6   7    -0.07  -0.06   0.09    -0.06   0.02   0.02     0.08  -0.01   0.01
     7   8     0.10   0.05   0.03     0.10   0.10   0.04     0.08  -0.04   0.14
     8   8     0.00   0.07   0.23    -0.05   0.15  -0.07     0.03  -0.01  -0.14
     9   1     0.08   0.10  -0.04    -0.12  -0.01   0.09     0.20   0.19  -0.08
    10   1     0.08   0.21   0.08    -0.14   0.12   0.05     0.21   0.17   0.01
    11   1     0.09  -0.05  -0.30     0.04  -0.07  -0.07     0.10   0.09  -0.22
    12   1     0.22   0.18  -0.19     0.06   0.10  -0.07     0.18   0.16  -0.15
    13   1    -0.07  -0.03   0.14    -0.09   0.06  -0.01     0.10  -0.01   0.05
    14   1    -0.10  -0.02   0.23    -0.20   0.00   0.14     0.16   0.06   0.09
    15   1    -0.09  -0.15   0.03    -0.10  -0.12   0.11     0.10   0.04  -0.04
    16   1    -0.12  -0.10  -0.11    -0.01   0.00  -0.03    -0.03  -0.01  -0.09
    17   1     0.11   0.01  -0.07     0.15   0.04   0.08     0.10  -0.05   0.22
    18   6     0.00  -0.04  -0.01    -0.05   0.01   0.00    -0.05   0.00  -0.01
    19   6    -0.03  -0.04   0.00     0.03   0.01  -0.04    -0.04   0.00   0.00
    20   8     0.00  -0.02   0.03    -0.07  -0.04  -0.06    -0.04  -0.01  -0.10
    21   8     0.02  -0.06  -0.05    -0.10   0.08   0.09    -0.07   0.01   0.07
    22   1     0.03  -0.06  -0.04    -0.15   0.08   0.10    -0.07   0.01   0.05
    23   7    -0.02  -0.02  -0.06     0.04  -0.06   0.02    -0.04   0.00   0.01
    24   6     0.00   0.06  -0.13     0.04  -0.09   0.05    -0.05  -0.02   0.03
    25   1    -0.03  -0.08  -0.10     0.08  -0.04   0.04    -0.04   0.01   0.02
    26   6     0.06   0.05  -0.03    -0.02  -0.02  -0.04    -0.06  -0.01   0.01
    27   1    -0.07   0.03  -0.21     0.15  -0.07   0.08    -0.03  -0.02   0.05
    28   1     0.05   0.15  -0.18     0.00  -0.18   0.10    -0.06  -0.04   0.04
    29   6     0.00  -0.06   0.05     0.02   0.09  -0.11    -0.05   0.01  -0.01
    30   1     0.06   0.06  -0.06     0.01  -0.02  -0.03    -0.06  -0.02   0.01
    31   1     0.15   0.09   0.01    -0.13  -0.06  -0.07    -0.09  -0.02   0.00
    32   1    -0.09  -0.11   0.05     0.16   0.14  -0.14    -0.02   0.02  -0.01
    33   1     0.07  -0.11   0.14    -0.06   0.18  -0.19    -0.06   0.02  -0.03
    34   1    -0.08  -0.03   0.01     0.10  -0.02  -0.06    -0.03   0.00   0.00
    35  29    -0.02   0.00   0.03    -0.02  -0.08   0.00    -0.03   0.00  -0.02
    36  17    -0.04   0.02  -0.09     0.03   0.00  -0.02    -0.01  -0.01   0.09
    37   8     0.03   0.01   0.01     0.14  -0.05  -0.05    -0.01   0.04  -0.03
    38   8     0.00  -0.07  -0.06     0.14  -0.02   0.06    -0.14  -0.17   0.07
    39   1     0.03   0.03   0.04     0.16  -0.02   0.00    -0.05   0.12  -0.03
    40   1     0.02  -0.02  -0.02     0.15  -0.04  -0.07    -0.06  -0.04  -0.01
    41   1     0.01  -0.07  -0.06     0.17   0.14   0.17    -0.30  -0.32  -0.01
    42   1    -0.01  -0.07  -0.06     0.18  -0.17   0.18    -0.10  -0.04  -0.04
    43   1    -0.11  -0.14   0.09    -0.02  -0.01   0.03     0.06  -0.05   0.01
                     10                     11                     12
                      A                      A                      A
 Frequencies --     94.5479               102.1825               110.5370
 Red. masses --      4.3751                 9.7348                 4.6269
 Frc consts  --      0.0230                 0.0599                 0.0333
 IR Inten    --      9.3864                16.5337                 3.0702
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.07   0.00     0.10   0.05  -0.09    -0.05   0.00  -0.01
     2   6    -0.04   0.00  -0.08     0.13   0.06  -0.03    -0.06  -0.04   0.03
     3   6     0.02   0.05  -0.14     0.07   0.01   0.03    -0.05   0.01   0.03
     4   6    -0.16   0.08   0.04    -0.01   0.00   0.02     0.14   0.01  -0.06
     5   6    -0.12  -0.04   0.11     0.07   0.03   0.00     0.08   0.03  -0.06
     6   7    -0.01   0.00  -0.06     0.14   0.07  -0.07    -0.05  -0.05   0.07
     7   8    -0.06  -0.12   0.20     0.13   0.05  -0.02    -0.01   0.01  -0.01
     8   8    -0.01  -0.10  -0.13     0.07   0.07  -0.22    -0.09   0.04  -0.04
     9   1    -0.20   0.04   0.13    -0.04  -0.03   0.10     0.21   0.09  -0.17
    10   1    -0.24   0.23   0.02    -0.07   0.02  -0.04     0.25  -0.09   0.02
    11   1     0.06  -0.13  -0.25     0.10  -0.01   0.08    -0.11   0.15   0.05
    12   1     0.14   0.22  -0.22     0.05   0.02   0.01    -0.12  -0.10   0.08
    13   1    -0.05   0.02  -0.17     0.11   0.09  -0.16     0.00  -0.09   0.19
    14   1    -0.23   0.00   0.20     0.04   0.03  -0.04     0.18   0.01  -0.06
    15   1    -0.06  -0.18   0.18     0.12   0.02   0.07     0.00   0.12  -0.15
    16   1    -0.13   0.02  -0.09     0.17   0.09   0.01    -0.05  -0.08   0.01
    17   1    -0.08  -0.08   0.26     0.17   0.02   0.08     0.02  -0.02   0.03
    18   6     0.05   0.02   0.01    -0.06  -0.04   0.05    -0.02   0.02   0.03
    19   6     0.03   0.02   0.00     0.01  -0.05   0.04    -0.01   0.02  -0.02
    20   8     0.04   0.04   0.12    -0.15  -0.08   0.28    -0.05   0.04   0.21
    21   8     0.08  -0.01  -0.09    -0.05   0.02  -0.20     0.01   0.01  -0.11
    22   1     0.10  -0.01  -0.06    -0.13   0.02  -0.17     0.00   0.01  -0.05
    23   7     0.02   0.04   0.01     0.02  -0.10   0.05    -0.01   0.02  -0.05
    24   6     0.01   0.01   0.04     0.04  -0.02  -0.02     0.02  -0.01  -0.03
    25   1     0.00   0.07   0.01     0.06  -0.16   0.03    -0.03   0.03  -0.06
    26   6     0.01  -0.02   0.03     0.04   0.05   0.00     0.04  -0.03   0.00
    27   1     0.01   0.02   0.07     0.06  -0.05  -0.09     0.02   0.00  -0.01
    28   1     0.01  -0.01   0.04     0.04   0.01  -0.01     0.04  -0.02  -0.06
    29   6     0.02  -0.01   0.02     0.03  -0.01   0.03     0.01   0.01   0.01
    30   1     0.00  -0.04   0.04     0.05   0.10  -0.06     0.06  -0.04   0.03
    31   1     0.02  -0.03   0.01     0.02   0.09   0.06     0.06  -0.05  -0.04
    32   1     0.01   0.00   0.03     0.01  -0.03  -0.01     0.02   0.03   0.03
    33   1     0.02  -0.02   0.00     0.04   0.00   0.07     0.01   0.02   0.02
    34   1     0.02   0.02   0.01     0.03  -0.03   0.04    -0.04   0.01  -0.01
    35  29     0.04   0.03  -0.03    -0.03  -0.09   0.13    -0.01   0.03  -0.06
    36  17    -0.02  -0.04  -0.03     0.00   0.07  -0.16    -0.01   0.02  -0.02
    37   8     0.00   0.01   0.01    -0.17  -0.06   0.03     0.03  -0.13  -0.03
    38   8     0.00   0.04   0.05    -0.19   0.12  -0.01     0.08  -0.07   0.26
    39   1     0.00  -0.01  -0.01    -0.20  -0.06   0.00     0.04  -0.13  -0.02
    40   1     0.01   0.02   0.01    -0.17  -0.04   0.08     0.03  -0.12  -0.01
    41   1     0.04   0.13   0.11    -0.10   0.15  -0.01     0.00   0.02   0.34
    42   1     0.01  -0.04   0.12    -0.08   0.11  -0.01     0.24  -0.15   0.32
    43   1     0.13  -0.02  -0.05     0.22   0.10  -0.07    -0.18  -0.08   0.07
                     13                     14                     15
                      A                      A                      A
 Frequencies --    116.2732               133.4697               135.4806
 Red. masses --      5.6630                 8.0776                 5.5688
 Frc consts  --      0.0451                 0.0848                 0.0602
 IR Inten    --     10.3129                24.3731                 8.3985
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.05  -0.04     0.12   0.11   0.04     0.05  -0.04   0.00
     2   6    -0.05  -0.04   0.01     0.12   0.13   0.01     0.07   0.03  -0.03
     3   6    -0.05   0.02   0.00     0.11   0.00   0.03     0.06  -0.02  -0.02
     4   6     0.02   0.03   0.02    -0.07  -0.03   0.01    -0.09  -0.02   0.03
     5   6    -0.02   0.00   0.04    -0.04   0.03  -0.03     0.00  -0.02   0.02
     6   7    -0.08  -0.05   0.08     0.06   0.16  -0.08     0.11   0.04  -0.10
     7   8     0.07   0.05   0.02     0.07   0.12  -0.06    -0.01  -0.05  -0.01
     8   8    -0.12   0.13  -0.14     0.17   0.06   0.16     0.11  -0.10   0.03
     9   1     0.04   0.08  -0.03    -0.11  -0.14   0.08    -0.15  -0.08   0.14
    10   1     0.06   0.02   0.05    -0.15   0.01  -0.06    -0.19   0.04  -0.04
    11   1    -0.07   0.06  -0.01     0.17  -0.10   0.05     0.11  -0.13  -0.03
    12   1    -0.08   0.00   0.00     0.16   0.04   0.03     0.11   0.06  -0.06
    13   1    -0.06  -0.06   0.15     0.02   0.22  -0.15     0.06   0.06  -0.21
    14   1     0.02  -0.01   0.08    -0.13   0.04  -0.10    -0.07  -0.01   0.00
    15   1    -0.06   0.01  -0.01     0.01  -0.01   0.03     0.07  -0.07   0.11
    16   1    -0.04  -0.09  -0.03     0.15   0.18   0.05     0.06   0.08   0.00
    17   1     0.14  -0.01   0.11     0.03   0.15  -0.14    -0.05  -0.01  -0.05
    18   6     0.02   0.01   0.02    -0.03  -0.02   0.04    -0.07   0.00  -0.01
    19   6     0.03   0.00  -0.01    -0.02  -0.03  -0.03    -0.08   0.00  -0.02
    20   8     0.01   0.01   0.11    -0.06  -0.01   0.19    -0.06   0.02  -0.01
    21   8     0.03   0.00  -0.04    -0.02  -0.03  -0.05    -0.07   0.00   0.01
    22   1     0.03   0.01  -0.01    -0.03  -0.02   0.02    -0.07   0.00   0.02
    23   7     0.03   0.00  -0.03    -0.01  -0.02  -0.06    -0.07   0.01  -0.06
    24   6     0.06  -0.02  -0.01     0.02  -0.10   0.03    -0.05   0.07  -0.11
    25   1     0.02   0.01  -0.03    -0.06   0.06  -0.05    -0.08  -0.03  -0.09
    26   6     0.06  -0.03   0.00     0.03  -0.16   0.03     0.00   0.04  -0.04
    27   1     0.07  -0.01   0.02     0.01  -0.07   0.11    -0.12   0.05  -0.16
    28   1     0.06  -0.05  -0.02     0.03  -0.16   0.00    -0.02   0.15  -0.15
    29   6     0.05   0.01   0.00     0.01  -0.04   0.01    -0.05  -0.01   0.02
    30   1     0.08  -0.04   0.03     0.05  -0.21   0.11     0.00   0.03  -0.03
    31   1     0.06  -0.05  -0.02     0.03  -0.22  -0.05     0.07   0.04  -0.04
    32   1     0.07   0.03   0.01     0.06   0.00   0.06    -0.11  -0.03   0.02
    33   1     0.03   0.03   0.00    -0.02  -0.02  -0.03    -0.01  -0.03   0.07
    34   1     0.01   0.00  -0.01    -0.05  -0.04  -0.02    -0.11   0.00  -0.01
    35  29     0.02   0.02  -0.02     0.00   0.02  -0.10    -0.05   0.04   0.01
    36  17     0.02  -0.03   0.16    -0.20  -0.13   0.12     0.07   0.11   0.09
    37   8    -0.15  -0.15   0.02     0.03   0.04  -0.08    -0.04  -0.25   0.02
    38   8     0.02  -0.02  -0.30    -0.01  -0.01   0.00     0.20  -0.08   0.00
    39   1    -0.14  -0.27  -0.05     0.04   0.00  -0.09    -0.01  -0.34   0.01
    40   1    -0.12  -0.11   0.00     0.03   0.05  -0.09     0.00  -0.19  -0.01
    41   1     0.17  -0.15  -0.42    -0.08   0.01   0.03     0.29  -0.06   0.00
    42   1    -0.13   0.11  -0.40    -0.05  -0.04   0.03     0.19  -0.08   0.01
    43   1    -0.14  -0.11   0.08     0.13   0.21  -0.08     0.22   0.09  -0.09
                     16                     17                     18
                      A                      A                      A
 Frequencies --    149.3227               185.2593               208.6991
 Red. masses --      8.2633                 4.4359                 3.4344
 Frc consts  --      0.1086                 0.0897                 0.0881
 IR Inten    --     35.5408                 2.4801                24.7814
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.06  -0.06     0.01   0.02   0.01     0.01  -0.04  -0.02
     2   6     0.02   0.04  -0.01     0.01   0.02   0.01    -0.05  -0.07  -0.11
     3   6    -0.02   0.03   0.03     0.02   0.00   0.00    -0.18   0.02   0.00
     4   6     0.00   0.02  -0.01     0.00   0.00   0.01    -0.15   0.04   0.02
     5   6     0.02   0.04  -0.02    -0.01   0.00   0.00     0.14   0.10  -0.03
     6   7     0.01   0.04  -0.01     0.00   0.02   0.00     0.07  -0.07  -0.09
     7   8     0.05   0.05   0.01     0.02   0.03  -0.02     0.19  -0.02   0.07
     8   8    -0.01   0.08  -0.16     0.01   0.03   0.04    -0.04   0.04   0.12
     9   1     0.00   0.02  -0.01    -0.01  -0.01   0.01    -0.23   0.11   0.20
    10   1     0.00  -0.01  -0.02    -0.01   0.01   0.00    -0.26  -0.03  -0.12
    11   1    -0.01   0.06   0.08     0.02  -0.01   0.00    -0.16   0.08   0.12
    12   1    -0.06  -0.01   0.04     0.03   0.01   0.00    -0.33   0.00  -0.05
    13   1     0.00   0.06  -0.01     0.00   0.02   0.00     0.11  -0.16  -0.09
    14   1     0.04   0.04  -0.05    -0.03   0.01   0.00     0.36   0.04  -0.14
    15   1     0.01   0.08  -0.02    -0.01  -0.01   0.01     0.18   0.34   0.06
    16   1     0.06   0.04   0.00     0.01   0.02   0.01    -0.04  -0.06  -0.10
    17   1     0.08   0.03   0.09     0.03   0.02  -0.03     0.23  -0.11  -0.06
    18   6     0.08  -0.02  -0.04    -0.01  -0.01   0.04     0.00   0.01   0.00
    19   6     0.03  -0.02   0.01    -0.04   0.00   0.12    -0.01   0.01   0.00
    20   8     0.13   0.00  -0.21    -0.01  -0.01   0.03     0.00   0.01   0.00
    21   8     0.07  -0.06   0.11     0.01  -0.02  -0.09     0.00   0.00   0.00
    22   1     0.13  -0.06   0.06     0.03  -0.02  -0.19     0.01   0.00   0.01
    23   7     0.02   0.02   0.02    -0.04   0.01   0.13    -0.01   0.01  -0.01
    24   6    -0.04   0.12  -0.08    -0.06   0.11   0.05     0.00   0.00   0.00
    25   1     0.04  -0.04   0.00    -0.07   0.00   0.11    -0.01   0.01   0.00
    26   6    -0.02   0.10  -0.05    -0.14   0.29   0.02     0.00  -0.01   0.00
    27   1    -0.10   0.08  -0.17     0.06   0.07  -0.05    -0.01   0.00   0.01
    28   1    -0.03   0.24  -0.07    -0.12   0.09   0.12     0.00   0.00  -0.01
    29   6    -0.01  -0.04  -0.01    -0.09   0.03   0.06     0.00   0.00   0.00
    30   1    -0.06   0.12  -0.10    -0.16   0.44  -0.21     0.00  -0.01   0.01
    31   1     0.04   0.15   0.01    -0.19   0.45   0.22     0.00  -0.01   0.00
    32   1    -0.10  -0.10  -0.05    -0.21  -0.08  -0.06     0.00   0.01   0.01
    33   1     0.05  -0.10   0.04    -0.02  -0.02   0.16     0.00   0.00   0.00
    34   1     0.04  -0.02   0.00    -0.02   0.00   0.12    -0.01   0.01   0.00
    35  29     0.05   0.04   0.09     0.03  -0.06  -0.08     0.00  -0.01  -0.01
    36  17    -0.25  -0.14  -0.06     0.06  -0.10   0.02     0.00  -0.01   0.00
    37   8    -0.08  -0.22   0.07    -0.02  -0.03  -0.07    -0.01   0.03   0.02
    38   8     0.07  -0.02   0.11     0.04  -0.01   0.00     0.01   0.00   0.02
    39   1    -0.10  -0.31  -0.02    -0.05   0.04  -0.07     0.00   0.02   0.03
    40   1    -0.07  -0.19   0.08    -0.05  -0.03  -0.02     0.00   0.03   0.02
    41   1     0.24   0.13   0.18     0.09   0.01   0.01     0.01  -0.01   0.01
    42   1     0.18  -0.13   0.20     0.04  -0.03   0.01     0.00   0.00   0.02
    43   1     0.00   0.04  -0.01     0.00   0.02   0.00     0.10  -0.09  -0.08
                     19                     20                     21
                      A                      A                      A
 Frequencies --    217.5348               229.8162               245.2157
 Red. masses --      3.9577                 1.5546                 4.3211
 Frc consts  --      0.1103                 0.0484                 0.1531
 IR Inten    --     43.9057               146.6640                42.6389
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.01     0.00  -0.01   0.00     0.00  -0.01   0.00
     2   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     3   6    -0.01   0.00   0.00    -0.01   0.00   0.00    -0.01   0.00   0.00
     4   6     0.00   0.00  -0.01     0.01   0.00  -0.01    -0.01   0.00   0.01
     5   6     0.01   0.01  -0.01     0.02   0.01  -0.01     0.00   0.01   0.00
     6   7    -0.01   0.00   0.00     0.00  -0.01   0.00     0.01   0.00  -0.01
     7   8     0.00   0.01   0.00    -0.01  -0.01   0.00     0.01   0.00   0.00
     8   8     0.00   0.01   0.02     0.01  -0.02   0.01     0.01   0.00   0.01
     9   1     0.00   0.01  -0.01     0.00   0.01   0.00    -0.02   0.00   0.02
    10   1     0.00   0.00  -0.01     0.00  -0.01  -0.02    -0.02   0.00   0.00
    11   1    -0.01   0.01   0.00    -0.01   0.02   0.00     0.00   0.00   0.01
    12   1    -0.01   0.00   0.01    -0.02   0.00   0.00    -0.01   0.00   0.00
    13   1     0.00  -0.01   0.01     0.01  -0.02   0.02     0.00   0.01  -0.01
    14   1     0.02   0.01  -0.01     0.04   0.00  -0.01     0.01   0.00  -0.01
    15   1     0.00   0.02  -0.01     0.01   0.03  -0.01     0.01   0.02   0.01
    16   1    -0.01   0.00   0.00    -0.01  -0.01   0.00     0.01   0.00   0.00
    17   1     0.00   0.00   0.00    -0.02   0.00  -0.01     0.02  -0.01  -0.01
    18   6    -0.03   0.07  -0.01     0.01  -0.03   0.01     0.08   0.01   0.02
    19   6    -0.03   0.05  -0.05     0.01  -0.02   0.02     0.03   0.02   0.01
    20   8    -0.05   0.07   0.05     0.01  -0.03  -0.01     0.11   0.04   0.01
    21   8    -0.05   0.10   0.04     0.01  -0.04  -0.01     0.13  -0.09   0.01
    22   1    -0.09   0.10   0.10     0.02  -0.04  -0.04     0.23  -0.09   0.01
    23   7    -0.03   0.06  -0.03     0.01  -0.02   0.01     0.01   0.05   0.01
    24   6    -0.13   0.11  -0.08     0.04  -0.03   0.03     0.03   0.03   0.04
    25   1     0.00   0.03  -0.03     0.00  -0.01   0.01     0.02   0.05   0.02
    26   6    -0.03  -0.11   0.00     0.01   0.04   0.00     0.01   0.04   0.01
    27   1    -0.37   0.08  -0.13     0.13  -0.02   0.04     0.08   0.04   0.07
    28   1    -0.07   0.32  -0.14     0.02  -0.10   0.05     0.02  -0.03   0.05
    29   6    -0.06  -0.05   0.01     0.02   0.02  -0.01     0.03   0.05  -0.01
    30   1    -0.07  -0.23   0.14     0.02   0.09  -0.05     0.01   0.04   0.00
    31   1     0.12  -0.19  -0.12    -0.04   0.07   0.04    -0.01   0.04   0.00
    32   1    -0.11  -0.03   0.10     0.04   0.01  -0.04     0.07   0.06  -0.04
    33   1    -0.02  -0.12  -0.02     0.00   0.05   0.01     0.00   0.08  -0.02
    34   1    -0.05   0.07  -0.04     0.01  -0.03   0.01     0.03  -0.01   0.01
    35  29     0.06  -0.01   0.05    -0.01   0.02   0.00    -0.12  -0.02   0.03
    36  17     0.08  -0.11   0.00    -0.02   0.05   0.03     0.00   0.00   0.02
    37   8     0.09  -0.07  -0.13     0.04  -0.01  -0.04     0.14  -0.16  -0.20
    38   8    -0.13   0.03  -0.06    -0.10  -0.03  -0.06    -0.08   0.10   0.00
    39   1     0.09  -0.04  -0.11     0.02   0.06  -0.01     0.19  -0.11  -0.11
    40   1     0.09  -0.11  -0.14     0.00  -0.11  -0.09     0.19  -0.10  -0.21
    41   1     0.09   0.38   0.14     0.50   0.54   0.22    -0.68  -0.13  -0.05
    42   1     0.00  -0.25   0.16     0.03  -0.46   0.28     0.00   0.26  -0.14
    43   1    -0.02   0.00   0.00    -0.01  -0.01   0.00     0.01   0.00   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    251.1625               271.4301               298.0381
 Red. masses --      4.3882                 4.7577                 1.9220
 Frc consts  --      0.1631                 0.2065                 0.1006
 IR Inten    --      7.5407                 8.0962                 8.2254
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.00     0.00  -0.01  -0.01    -0.03   0.00   0.05
     2   6     0.02   0.02   0.02    -0.01  -0.01  -0.02    -0.02  -0.01   0.06
     3   6     0.05   0.00   0.00    -0.04   0.00   0.00     0.14  -0.05  -0.06
     4   6     0.02  -0.01   0.00    -0.01   0.01   0.00    -0.09  -0.05   0.03
     5   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.11   0.06  -0.04
     6   7     0.02   0.03  -0.01    -0.02  -0.02   0.01     0.00  -0.02   0.05
     7   8     0.02   0.03  -0.03    -0.01  -0.02   0.02    -0.06   0.02  -0.03
     8   8    -0.01   0.03  -0.03     0.02  -0.03   0.01    -0.07   0.04  -0.02
     9   1     0.02  -0.03   0.00     0.00   0.03  -0.02    -0.20  -0.15   0.24
    10   1     0.01   0.01  -0.01     0.01  -0.01   0.01    -0.27   0.00  -0.14
    11   1     0.05  -0.03  -0.02    -0.04   0.04   0.04     0.18  -0.32  -0.26
    12   1     0.09   0.01   0.01    -0.08  -0.02   0.00     0.39   0.15  -0.11
    13   1     0.01   0.04  -0.03    -0.02  -0.01   0.04     0.05  -0.08   0.12
    14   1    -0.03   0.01   0.00     0.01   0.00   0.01     0.31   0.00  -0.21
    15   1     0.01  -0.03   0.00    -0.02   0.01  -0.01     0.11   0.33   0.00
    16   1     0.02   0.04   0.03     0.00  -0.03  -0.03    -0.08  -0.02   0.04
    17   1     0.05   0.00   0.01    -0.03   0.00  -0.01    -0.04   0.01   0.05
    18   6     0.09   0.08   0.00     0.09  -0.02   0.01     0.01   0.00   0.00
    19   6     0.03   0.08  -0.04     0.18  -0.04  -0.01     0.01   0.00   0.00
    20   8     0.10   0.10   0.05    -0.01  -0.14   0.05     0.00  -0.01   0.00
    21   8     0.13  -0.01   0.05     0.00   0.19   0.05     0.00   0.01   0.00
    22   1     0.20   0.00   0.12    -0.20   0.19   0.07    -0.02   0.01   0.00
    23   7     0.01   0.10  -0.01     0.13   0.02   0.10     0.01   0.00   0.00
    24   6    -0.05   0.08  -0.01    -0.07   0.13   0.01     0.00   0.00   0.00
    25   1     0.05   0.09   0.00     0.18   0.00   0.12     0.01  -0.01   0.01
    26   6     0.00  -0.07   0.02    -0.04  -0.01  -0.01     0.00   0.00   0.00
    27   1    -0.19   0.08   0.00    -0.22   0.07  -0.11     0.00   0.00   0.00
    28   1    -0.02   0.18  -0.04    -0.06   0.34   0.04     0.00   0.01   0.00
    29   6     0.00  -0.02   0.00     0.04  -0.20  -0.02     0.00  -0.01   0.00
    30   1    -0.04  -0.15   0.11    -0.18  -0.02  -0.08    -0.01   0.01  -0.01
    31   1     0.08  -0.13  -0.06     0.06   0.05   0.04     0.00   0.01   0.01
    32   1    -0.02   0.01   0.06    -0.15  -0.28  -0.02    -0.01  -0.02   0.00
    33   1     0.02  -0.06  -0.05     0.17  -0.38  -0.02     0.01  -0.02   0.00
    34   1     0.01   0.07  -0.04     0.23  -0.02  -0.01     0.01   0.00   0.00
    35  29    -0.12  -0.10  -0.03     0.00  -0.04  -0.04     0.00   0.00   0.00
    36  17     0.03  -0.02  -0.01    -0.08   0.13   0.04    -0.01   0.00   0.00
    37   8    -0.10   0.09   0.11    -0.02   0.00  -0.11     0.01  -0.01   0.01
    38   8     0.03  -0.07   0.00     0.03  -0.01  -0.01    -0.01   0.01   0.00
    39   1    -0.11   0.12   0.13    -0.02   0.02  -0.10     0.02  -0.01   0.01
    40   1    -0.13   0.04   0.10    -0.02   0.02  -0.09     0.02  -0.01   0.01
    41   1     0.59   0.22   0.09    -0.14  -0.05   0.00    -0.04  -0.01  -0.01
    42   1     0.00  -0.28   0.17     0.02   0.01  -0.02     0.01   0.03  -0.01
    43   1     0.04   0.05  -0.01    -0.05  -0.04   0.01    -0.08  -0.01   0.04
                     25                     26                     27
                      A                      A                      A
 Frequencies --    306.3324               315.4772               324.2087
 Red. masses --      6.0868                 3.5135                 1.2494
 Frc consts  --      0.3365                 0.2060                 0.0774
 IR Inten    --     61.4613                67.9884                42.7493
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.00     0.00  -0.01   0.00     0.01   0.00   0.00
     2   6     0.00   0.00  -0.01     0.00  -0.01   0.00     0.00   0.00  -0.01
     3   6     0.00   0.00  -0.01     0.00   0.00  -0.01    -0.01   0.00   0.00
     4   6    -0.03  -0.01   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     5   6     0.01   0.02  -0.02     0.01   0.00   0.00    -0.01   0.01   0.00
     6   7    -0.04  -0.02   0.04     0.00  -0.01   0.00    -0.02  -0.01   0.01
     7   8    -0.02   0.00   0.01    -0.02  -0.01   0.00     0.00   0.00   0.01
     8   8     0.03  -0.02   0.00     0.00   0.00   0.00     0.02  -0.01   0.00
     9   1    -0.05  -0.02   0.04    -0.01   0.00   0.01    -0.02  -0.01   0.01
    10   1    -0.07  -0.01  -0.04    -0.01   0.00  -0.01    -0.02   0.00   0.00
    11   1     0.02  -0.04  -0.02     0.00  -0.01  -0.01     0.00  -0.01   0.01
    12   1     0.02   0.02  -0.02     0.01   0.00  -0.01    -0.01   0.00   0.00
    13   1    -0.02  -0.01   0.11     0.00  -0.01   0.01    -0.02   0.01   0.05
    14   1     0.09   0.00  -0.06     0.02   0.00  -0.01     0.02   0.00  -0.02
    15   1     0.00   0.11  -0.02     0.01   0.02   0.00    -0.01   0.03  -0.01
    16   1     0.01  -0.03  -0.02    -0.01  -0.01   0.00     0.01  -0.02  -0.01
    17   1    -0.04   0.02   0.00    -0.02   0.00   0.00    -0.01   0.01  -0.01
    18   6     0.00  -0.03   0.02    -0.03   0.01   0.03    -0.01   0.01   0.00
    19   6     0.01  -0.01   0.02    -0.06   0.03   0.05    -0.01   0.01   0.00
    20   8     0.00  -0.03   0.00     0.01   0.05  -0.02     0.00   0.02   0.00
    21   8     0.01  -0.04  -0.01     0.03  -0.10  -0.03     0.00  -0.02   0.00
    22   1     0.04  -0.04  -0.03     0.16  -0.11  -0.10     0.03  -0.02   0.01
    23   7     0.01   0.00   0.01    -0.03  -0.01   0.04    -0.01   0.00   0.00
    24   6     0.02  -0.01   0.02    -0.07   0.08  -0.05    -0.01   0.00   0.00
    25   1     0.00   0.00   0.01    -0.03  -0.06   0.01    -0.01   0.00   0.00
    26   6     0.02  -0.03   0.02     0.01  -0.04   0.03     0.00  -0.01   0.01
    27   1     0.00   0.00   0.04    -0.25   0.05  -0.12    -0.03   0.00   0.00
    28   1     0.03  -0.01   0.01    -0.01   0.26  -0.11     0.00   0.01  -0.02
    29   6     0.03   0.05  -0.01    -0.01   0.17  -0.01    -0.01   0.02   0.00
    30   1     0.04  -0.06   0.07     0.05  -0.16   0.23     0.01  -0.03   0.03
    31   1     0.00  -0.07  -0.02     0.07  -0.19  -0.16     0.00  -0.03  -0.01
    32   1     0.14   0.09  -0.02     0.23   0.27  -0.02     0.02   0.03   0.01
    33   1    -0.04   0.13  -0.05    -0.17   0.35  -0.10    -0.02   0.03  -0.01
    34   1     0.01  -0.03   0.01    -0.04  -0.01   0.03    -0.02   0.01   0.00
    35  29    -0.02   0.04   0.09     0.08  -0.09  -0.01     0.02  -0.02   0.00
    36  17     0.03  -0.05  -0.02    -0.07   0.11   0.03    -0.02   0.02   0.00
    37   8    -0.26   0.16  -0.36    -0.02   0.02  -0.02     0.02  -0.04  -0.06
    38   8     0.20  -0.11   0.02     0.02  -0.01  -0.03    -0.03   0.02   0.04
    39   1    -0.29   0.21  -0.36     0.05  -0.27  -0.12    -0.14   0.57   0.13
    40   1    -0.28   0.22  -0.24     0.06   0.11  -0.09    -0.15  -0.19   0.16
    41   1     0.02  -0.03   0.11    -0.31   0.05   0.08     0.53  -0.21  -0.23
    42   1     0.14  -0.23   0.11    -0.04  -0.11   0.06     0.10   0.31  -0.19
    43   1    -0.11  -0.05   0.03    -0.01  -0.01   0.00    -0.05  -0.03   0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --    334.4801               338.7117               395.4212
 Red. masses --      3.1027                 2.8600                 1.1147
 Frc consts  --      0.2045                 0.1933                 0.1027
 IR Inten    --     49.9825                25.4575               169.6688
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.10   0.05  -0.06     0.01   0.01  -0.01     0.00   0.00   0.00
     2   6     0.06   0.02  -0.07     0.01   0.00  -0.01     0.00   0.00   0.00
     3   6    -0.02   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   6    -0.08   0.00  -0.01    -0.01   0.00   0.00     0.00   0.00   0.00
     5   6    -0.03   0.08  -0.05     0.00   0.01  -0.01     0.00   0.00   0.00
     6   7    -0.17  -0.03   0.14    -0.03  -0.01   0.02     0.00   0.00   0.00
     7   8     0.01   0.00   0.05     0.00   0.00   0.01     0.00   0.00   0.00
     8   8     0.21  -0.08  -0.05     0.03  -0.01  -0.01     0.00   0.00   0.00
     9   1    -0.11  -0.04   0.05    -0.02  -0.01   0.01     0.00   0.00   0.00
    10   1    -0.13  -0.01  -0.06    -0.02   0.00  -0.01     0.00   0.00   0.00
    11   1     0.01   0.02   0.10     0.00   0.00   0.01     0.00   0.00   0.00
    12   1    -0.10   0.00  -0.01    -0.02   0.00   0.00     0.00   0.00   0.00
    13   1    -0.13   0.08   0.45    -0.02   0.01   0.08     0.00   0.00   0.00
    14   1     0.16   0.02  -0.14     0.03   0.00  -0.02     0.00   0.00   0.00
    15   1    -0.09   0.30  -0.10    -0.01   0.05  -0.02     0.00   0.00   0.00
    16   1     0.15  -0.11  -0.13     0.02  -0.02  -0.02     0.00   0.00   0.00
    17   1    -0.06   0.08  -0.03    -0.02   0.01  -0.01     0.01   0.00   0.00
    18   6    -0.01  -0.01   0.01     0.00   0.09  -0.07     0.00   0.00   0.00
    19   6     0.00  -0.01   0.01    -0.05   0.07  -0.09     0.00   0.00   0.00
    20   8    -0.01  -0.01   0.00     0.02   0.15   0.03     0.00   0.00   0.00
    21   8     0.00  -0.01  -0.01     0.02   0.00   0.04     0.00   0.00   0.00
    22   1     0.00  -0.01  -0.03     0.08   0.01   0.20    -0.01   0.00  -0.01
    23   7     0.00   0.00   0.01    -0.04   0.01  -0.09     0.00   0.00   0.00
    24   6    -0.01   0.02  -0.01     0.05  -0.12   0.01     0.00   0.00   0.00
    25   1    -0.01   0.00   0.00    -0.02   0.05  -0.06     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.03   0.05  -0.03     0.00  -0.01   0.00
    27   1    -0.05   0.01  -0.03     0.28  -0.06   0.14    -0.02   0.00   0.00
    28   1     0.00   0.06  -0.01    -0.01  -0.36   0.07     0.00   0.02  -0.01
    29   6     0.00   0.02  -0.01    -0.07  -0.11   0.05     0.00   0.00   0.00
    30   1     0.00  -0.02   0.03     0.00   0.17  -0.19     0.00  -0.02   0.01
    31   1     0.02  -0.02  -0.02    -0.10   0.17   0.14     0.00  -0.01   0.00
    32   1     0.04   0.03  -0.01    -0.36  -0.20   0.11     0.02   0.01   0.00
    33   1    -0.02   0.05  -0.02     0.11  -0.32   0.16    -0.01   0.02  -0.01
    34   1     0.01  -0.02   0.01    -0.11   0.15  -0.05     0.00  -0.01   0.00
    35  29    -0.02   0.00  -0.02     0.04  -0.06   0.03     0.00   0.00  -0.01
    36  17     0.03  -0.01  -0.01    -0.03   0.05   0.01     0.00   0.00   0.00
    37   8     0.01   0.00   0.08    -0.02   0.01  -0.04    -0.02  -0.04   0.03
    38   8    -0.01   0.01  -0.01     0.03  -0.01  -0.02     0.04   0.01  -0.05
    39   1     0.05  -0.18   0.01    -0.01  -0.06  -0.05    -0.07   0.62   0.40
    40   1     0.06   0.03   0.01     0.00   0.03  -0.06    -0.12  -0.22   0.00
    41   1    -0.05   0.03   0.02    -0.23   0.05   0.07    -0.51   0.16   0.17
    42   1    -0.02  -0.02   0.01     0.02  -0.09   0.05     0.09  -0.20   0.12
    43   1    -0.47  -0.22   0.14    -0.08  -0.04   0.02    -0.01   0.00   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    440.8366               456.0699               468.6339
 Red. masses --      4.1893                 4.1550                 1.0736
 Frc consts  --      0.4797                 0.5092                 0.1389
 IR Inten    --     14.0522                18.0133               192.6531
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.17   0.09     0.00   0.02  -0.01     0.00   0.00   0.00
     2   6    -0.04   0.02   0.14     0.01   0.00  -0.02     0.00   0.00   0.00
     3   6     0.05   0.07   0.05     0.00  -0.01   0.00     0.00   0.01   0.00
     4   6    -0.03   0.06  -0.01     0.00  -0.01   0.00     0.00   0.00  -0.01
     5   6    -0.12   0.12  -0.05     0.01  -0.01   0.00     0.01   0.00   0.00
     6   7    -0.10   0.13   0.02     0.01  -0.01   0.00     0.00   0.00   0.01
     7   8     0.22  -0.12  -0.16    -0.02   0.01   0.02     0.00   0.00   0.00
     8   8    -0.05  -0.13  -0.03     0.01   0.01   0.00     0.00   0.00   0.00
     9   1    -0.02  -0.05  -0.06     0.00   0.00   0.01     0.00   0.00   0.01
    10   1    -0.02   0.08   0.01     0.00  -0.01   0.00    -0.01  -0.01  -0.03
    11   1     0.03   0.03  -0.05     0.00   0.00   0.01     0.00   0.01   0.00
    12   1     0.13   0.10   0.07    -0.01  -0.01  -0.01     0.00   0.00   0.00
    13   1    -0.10   0.13   0.01     0.01   0.00   0.01     0.00   0.00   0.02
    14   1    -0.10   0.12  -0.09     0.01  -0.01   0.00     0.00   0.01   0.01
    15   1    -0.14   0.15  -0.07     0.01  -0.01   0.01     0.00   0.00  -0.01
    16   1    -0.19   0.12   0.16     0.03  -0.01  -0.02     0.00   0.00   0.00
    17   1     0.49  -0.41   0.20    -0.05   0.04  -0.04     0.00   0.00   0.01
    18   6     0.01   0.00   0.01     0.13  -0.02   0.16     0.00   0.00   0.01
    19   6    -0.01  -0.01   0.01    -0.08  -0.06   0.11     0.00   0.00   0.01
    20   8     0.01  -0.01   0.00     0.13  -0.11  -0.02     0.01   0.00   0.00
    21   8     0.00   0.03   0.00     0.08   0.24  -0.03     0.00   0.01   0.00
    22   1    -0.03   0.02  -0.04    -0.18   0.21  -0.44    -0.01   0.01  -0.02
    23   7    -0.01   0.01  -0.02    -0.13   0.07  -0.17     0.00   0.00   0.00
    24   6     0.00  -0.01   0.00    -0.02  -0.08  -0.06     0.00  -0.01   0.00
    25   1    -0.03   0.01  -0.02    -0.28   0.13  -0.21    -0.01   0.00  -0.01
    26   6     0.00   0.00   0.00    -0.04  -0.02  -0.02     0.00   0.00   0.00
    27   1     0.01   0.00   0.01     0.09  -0.01   0.10     0.00   0.00   0.00
    28   1     0.00  -0.03   0.00    -0.03  -0.26  -0.08     0.00  -0.01   0.00
    29   6    -0.01   0.00   0.00    -0.09   0.04   0.03     0.00   0.00   0.00
    30   1     0.01   0.00   0.00     0.06   0.00   0.03     0.00   0.00   0.00
    31   1    -0.01   0.00   0.00    -0.08  -0.04  -0.04     0.00   0.00   0.00
    32   1     0.01   0.01  -0.01     0.04   0.06  -0.05     0.00   0.00   0.00
    33   1    -0.01   0.02   0.00    -0.16   0.15   0.03    -0.01   0.01   0.00
    34   1    -0.02  -0.03   0.01    -0.25  -0.30   0.09    -0.01  -0.01   0.00
    35  29     0.01   0.00   0.00     0.00  -0.03   0.02     0.00   0.00   0.00
    36  17     0.00   0.01   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    37   8     0.00   0.00  -0.01     0.00   0.00   0.00     0.00  -0.04  -0.03
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.01   0.01
    39   1     0.00  -0.04  -0.03     0.00  -0.02  -0.01     0.04   0.12   0.13
    40   1     0.00   0.01  -0.02     0.00  -0.03  -0.03     0.07   0.23   0.19
    41   1     0.01   0.00   0.00     0.00  -0.01  -0.01     0.06   0.00   0.00
    42   1     0.03   0.00   0.00     0.13   0.02  -0.02    -0.92  -0.08   0.11
    43   1    -0.12   0.21   0.02     0.00  -0.03   0.00    -0.01   0.00   0.01
                     34                     35                     36
                      A                      A                      A
 Frequencies --    513.0910               549.5092               581.6488
 Red. masses --      4.8591                 1.2671                 1.7061
 Frc consts  --      0.7537                 0.2254                 0.3401
 IR Inten    --     27.5702               163.6541                47.8016
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02   0.02   0.05     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.01  -0.01  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.03   0.01  -0.02     0.00   0.00   0.00
     4   6     0.00   0.00   0.00    -0.02   0.01  -0.02     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.02  -0.03   0.00     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.01  -0.04  -0.01     0.00   0.00   0.00
     7   8     0.00   0.01   0.00    -0.04   0.05  -0.06     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.05   0.00   0.01     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.04   0.03   0.03     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.04   0.02  -0.05     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.04   0.06   0.03     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.07  -0.05   0.01     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.01  -0.05  -0.01     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.01  -0.02   0.04     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.02  -0.05   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00    -0.05  -0.01  -0.01     0.00   0.00   0.00
    17   1     0.01   0.00   0.01     0.23  -0.09   0.94     0.00   0.00   0.01
    18   6    -0.03  -0.08  -0.05     0.00   0.00   0.00     0.06  -0.02  -0.11
    19   6     0.01   0.04  -0.07     0.00   0.00   0.00    -0.01  -0.01  -0.06
    20   8    -0.11  -0.20   0.00     0.00   0.00   0.00     0.02  -0.04   0.02
    21   8    -0.05  -0.12   0.00     0.00   0.00   0.00     0.03   0.03  -0.02
    22   1    -0.01  -0.11   0.20     0.00   0.00  -0.01    -0.18   0.08   0.69
    23   7    -0.03   0.35  -0.16     0.00   0.00   0.00    -0.04  -0.04  -0.03
    24   6     0.04   0.15   0.13     0.00   0.00   0.00    -0.08  -0.05  -0.01
    25   1    -0.13   0.49  -0.14     0.00   0.00   0.00    -0.01   0.00   0.00
    26   6     0.01   0.03   0.03     0.00   0.00   0.00    -0.02   0.03   0.12
    27   1     0.20   0.28   0.42     0.00   0.00   0.00    -0.21  -0.07  -0.06
    28   1     0.01  -0.16   0.13     0.00   0.00   0.00     0.01   0.07  -0.12
    29   6     0.06  -0.01   0.00     0.00   0.00   0.00     0.06   0.04   0.05
    30   1    -0.11  -0.03   0.05     0.00   0.00   0.00     0.00   0.20  -0.10
    31   1     0.05   0.02   0.01     0.00   0.00   0.00    -0.10   0.16   0.30
    32   1     0.04   0.00   0.02     0.00   0.00   0.00     0.28   0.13   0.03
    33   1     0.05   0.00   0.01     0.00   0.00   0.00    -0.09   0.19  -0.09
    34   1    -0.12   0.01  -0.05     0.00   0.00   0.00    -0.08   0.10  -0.02
    35  29     0.03  -0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00  -0.01   0.02     0.00   0.00   0.00     0.01   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.02   0.00   0.04    -0.01   0.00  -0.01    -0.04  -0.02  -0.07
    40   1     0.02   0.03   0.03     0.00  -0.01   0.00    -0.02  -0.04   0.02
    41   1     0.01  -0.02  -0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    42   1    -0.06   0.01   0.00     0.01   0.00   0.00    -0.02  -0.01   0.01
    43   1     0.00   0.00   0.00     0.01  -0.03  -0.01     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --    610.0685               621.9714               632.1389
 Red. masses --      1.9146                 1.1163                 1.5416
 Frc consts  --      0.4199                 0.2544                 0.3629
 IR Inten    --      4.2507               315.0556                68.4686
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.03  -0.03     0.00   0.00   0.01     0.00   0.00   0.00
     2   6    -0.06  -0.02  -0.05    -0.01   0.00   0.00     0.00   0.00   0.00
     3   6    -0.05  -0.12  -0.03    -0.01  -0.01   0.00     0.00   0.00   0.00
     4   6     0.06  -0.05   0.14     0.00   0.00   0.01     0.00   0.00   0.00
     5   6    -0.04   0.11   0.06     0.00   0.01   0.00     0.00   0.00   0.00
     6   7    -0.04   0.03  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.01   0.03   0.00     0.00   0.01   0.00     0.00   0.00   0.00
     8   8     0.04  -0.03   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
     9   1     0.27   0.12  -0.25     0.01   0.01  -0.01     0.00   0.00   0.00
    10   1     0.35  -0.14   0.39     0.02  -0.01   0.02     0.01   0.00   0.00
    11   1    -0.01  -0.33  -0.18    -0.01  -0.02  -0.02     0.00   0.00   0.00
    12   1     0.13   0.11  -0.14     0.01   0.01  -0.01     0.00   0.00   0.00
    13   1    -0.06   0.00  -0.16     0.00  -0.01  -0.02     0.00   0.00  -0.01
    14   1     0.14   0.05  -0.16     0.01   0.00   0.00     0.00   0.00   0.00
    15   1    -0.02   0.36   0.13     0.00   0.02   0.00     0.00   0.01   0.00
    16   1     0.01   0.02   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
    17   1     0.07  -0.01   0.16     0.00   0.00  -0.02     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.01   0.00   0.01     0.03  -0.01  -0.02
    19   6     0.00   0.00   0.00     0.01   0.00   0.00    -0.04   0.03   0.03
    20   8     0.00   0.00   0.00     0.00   0.01   0.00     0.00  -0.06   0.00
    21   8     0.00   0.00   0.00    -0.01  -0.01   0.01     0.04   0.01  -0.04
    22   1     0.00   0.00   0.01     0.04  -0.02  -0.21    -0.12   0.06   0.67
    23   7     0.00   0.00   0.00     0.01   0.01  -0.02    -0.02  -0.01   0.07
    24   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.06   0.03   0.00
    25   1     0.00   0.00   0.00     0.00   0.02  -0.01     0.01  -0.08   0.04
    26   6     0.00   0.00   0.00     0.00  -0.01   0.01     0.03   0.00  -0.09
    27   1     0.00   0.00   0.00    -0.04   0.00   0.01     0.20   0.04   0.00
    28   1     0.00   0.00   0.00     0.01   0.02  -0.02    -0.01  -0.08   0.08
    29   6     0.00   0.00   0.00     0.02  -0.01   0.00    -0.11   0.05   0.01
    30   1     0.00   0.00   0.00    -0.01   0.03  -0.04     0.08  -0.18   0.20
    31   1     0.00   0.00   0.00    -0.03   0.03   0.06     0.10  -0.18  -0.33
    32   1     0.00   0.00   0.00     0.04   0.00   0.00    -0.26  -0.02  -0.01
    33   1     0.00   0.00   0.00     0.01   0.00  -0.03     0.00  -0.04   0.15
    34   1     0.00   0.00   0.00     0.00  -0.02  -0.01     0.02   0.05   0.02
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8    -0.01   0.00   0.00     0.05   0.02   0.03     0.02   0.01   0.01
    38   8     0.00   0.00   0.00     0.03   0.01  -0.01     0.01   0.00   0.00
    39   1     0.04   0.00   0.07    -0.42   0.02  -0.61    -0.14   0.03  -0.20
    40   1     0.03   0.06  -0.01    -0.26  -0.44   0.21    -0.09  -0.15   0.07
    41   1     0.02   0.01   0.00    -0.11   0.03   0.03    -0.04   0.01   0.01
    42   1    -0.03  -0.01   0.01    -0.20  -0.05   0.05    -0.06  -0.02   0.02
    43   1     0.13   0.02  -0.05     0.02   0.01   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --    640.1525               672.1872               682.4650
 Red. masses --      3.6791                 3.1895                 3.5949
 Frc consts  --      0.8883                 0.8491                 0.9865
 IR Inten    --     13.6603               107.4216                 2.5275
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.07   0.20    -0.01   0.00  -0.01    -0.13   0.04  -0.05
     2   6    -0.15  -0.09   0.19    -0.01   0.01   0.00    -0.11   0.14  -0.03
     3   6    -0.07   0.02  -0.03    -0.01  -0.01  -0.01    -0.13  -0.07  -0.10
     4   6    -0.02   0.06  -0.05     0.00  -0.01   0.00    -0.01  -0.09  -0.03
     5   6     0.03  -0.03  -0.01     0.01  -0.01   0.00     0.11  -0.11   0.01
     6   7    -0.03  -0.10  -0.06     0.01   0.01   0.01     0.11   0.15   0.16
     7   8     0.04   0.17   0.00     0.01   0.01   0.00     0.08   0.08   0.01
     8   8     0.15  -0.10  -0.12     0.00  -0.01   0.00     0.01  -0.13   0.00
     9   1    -0.05   0.09   0.02     0.00   0.01   0.01    -0.02   0.17   0.08
    10   1    -0.05   0.05  -0.08     0.00  -0.02  -0.01     0.00  -0.19  -0.07
    11   1    -0.13   0.02  -0.16    -0.01  -0.02  -0.02    -0.11  -0.23  -0.22
    12   1     0.02   0.03   0.00     0.01   0.00   0.00     0.12   0.01  -0.06
    13   1    -0.02  -0.28  -0.34     0.01   0.02   0.03     0.17   0.19   0.38
    14   1     0.09  -0.03   0.09    -0.02   0.00   0.00    -0.22  -0.04   0.01
    15   1     0.01  -0.03  -0.03     0.01  -0.03   0.00     0.13  -0.34  -0.01
    16   1    -0.25  -0.08   0.16    -0.01   0.01   0.00    -0.13   0.17  -0.03
    17   1    -0.03   0.15  -0.53     0.03  -0.01   0.00     0.24  -0.14  -0.06
    18   6     0.00   0.00   0.00    -0.07  -0.07   0.07     0.01   0.01  -0.01
    19   6     0.00   0.00   0.00     0.00  -0.16   0.09     0.00   0.02  -0.01
    20   8     0.00   0.00   0.00     0.13   0.20  -0.03    -0.01  -0.02   0.00
    21   8     0.00   0.00   0.00    -0.12   0.01  -0.10     0.01   0.00   0.01
    22   1     0.00   0.00   0.02    -0.50   0.05   0.52     0.05   0.00  -0.05
    23   7     0.00   0.00   0.00    -0.03   0.05   0.01     0.00  -0.01   0.00
    24   6     0.00   0.00   0.00     0.03   0.08   0.04     0.00  -0.01   0.00
    25   1    -0.01   0.01   0.00    -0.16   0.05  -0.05     0.01  -0.01   0.01
    26   6     0.00   0.00   0.00     0.02  -0.01  -0.03     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.12   0.10   0.10    -0.01  -0.01  -0.01
    28   1    -0.01   0.00   0.00     0.01  -0.04   0.06     0.00   0.01   0.00
    29   6     0.00   0.00   0.00     0.10  -0.10  -0.06    -0.01   0.01   0.01
    30   1     0.00   0.00   0.00    -0.15  -0.06  -0.06     0.02   0.00   0.01
    31   1     0.00   0.00   0.00     0.09   0.02  -0.01    -0.01   0.00   0.00
    32   1     0.00   0.00   0.00     0.28  -0.08  -0.17    -0.03   0.01   0.02
    33   1     0.00   0.00   0.00    -0.02   0.07  -0.07     0.00  -0.01   0.01
    34   1     0.00   0.00   0.00    -0.03  -0.26   0.07     0.01   0.03  -0.01
    35  29     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.05  -0.01   0.08    -0.02   0.00  -0.03     0.01   0.00   0.01
    40   1     0.03   0.06  -0.02    -0.01  -0.01   0.01     0.00   0.00  -0.01
    41   1     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.03   0.01  -0.01     0.00   0.00   0.00     0.02   0.00   0.00
    43   1     0.23   0.18  -0.07    -0.02   0.00   0.01    -0.18   0.01   0.15
                     43                     44                     45
                      A                      A                      A
 Frequencies --    723.3015               782.7382               805.3198
 Red. masses --      3.7200                 4.3415                 3.8427
 Frc consts  --      1.1467                 1.5672                 1.4683
 IR Inten    --     82.3159                 2.7530                64.2989
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.22  -0.09   0.32     0.00   0.00  -0.01
     2   6     0.00   0.00   0.00     0.07   0.01  -0.03     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.17  -0.07  -0.15     0.00   0.00   0.00
     4   6     0.00   0.00   0.00    -0.05  -0.02   0.01     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.02  -0.02   0.01     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.05   0.09   0.05     0.00   0.00   0.00
     7   8     0.00   0.00   0.00    -0.05  -0.11  -0.07     0.00   0.00   0.00
     8   8    -0.01   0.00   0.00     0.00   0.15  -0.08     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.07   0.31  -0.16     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.15  -0.14   0.17     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.09  -0.10   0.01     0.00   0.00  -0.01
    12   1     0.00   0.00   0.00    -0.26   0.00  -0.24     0.01   0.00   0.00
    13   1     0.00   0.00   0.01     0.05   0.20   0.24     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.06  -0.01  -0.12     0.00   0.00   0.00
    15   1     0.00  -0.01   0.00     0.05   0.01   0.06     0.00   0.00   0.00
    16   1     0.00   0.00   0.00    -0.22   0.15  -0.04     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.28   0.15  -0.20     0.00  -0.01   0.00
    18   6    -0.08   0.11   0.23     0.00   0.00   0.00     0.02  -0.17  -0.14
    19   6     0.11   0.05   0.16     0.00   0.00   0.00     0.06   0.00   0.02
    20   8    -0.10   0.00  -0.10     0.00   0.00   0.00     0.15   0.04   0.07
    21   8     0.04  -0.05  -0.09     0.00   0.00   0.00    -0.15  -0.03   0.01
    22   1     0.21   0.00   0.63    -0.01   0.00  -0.01    -0.52  -0.06  -0.22
    23   7     0.20   0.03  -0.14     0.00   0.00   0.00     0.23   0.03  -0.09
    24   6    -0.04  -0.10  -0.06     0.00   0.00   0.00    -0.02  -0.05  -0.01
    25   1     0.01   0.16  -0.15     0.01   0.00   0.00     0.10   0.19  -0.07
    26   6    -0.08  -0.04   0.01     0.00   0.00   0.00    -0.06   0.02   0.02
    27   1    -0.25  -0.11  -0.06     0.00   0.00   0.00    -0.17  -0.06  -0.02
    28   1    -0.03   0.12  -0.04     0.00   0.00   0.00    -0.05   0.14   0.06
    29   6    -0.03   0.01   0.02     0.00   0.00   0.00    -0.15   0.14   0.09
    30   1     0.07   0.12  -0.12     0.00   0.00   0.00     0.25   0.02   0.22
    31   1    -0.23   0.03   0.13     0.00   0.00   0.00    -0.19  -0.11  -0.12
    32   1    -0.13  -0.03   0.03     0.00   0.00   0.00    -0.32   0.05   0.05
    33   1     0.04  -0.15  -0.09     0.00   0.00   0.00    -0.02   0.00   0.19
    34   1     0.05  -0.15   0.13    -0.01   0.00   0.00     0.08   0.13   0.06
    35  29     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.01  -0.01   0.02     0.00   0.00   0.01     0.00  -0.01   0.00
    40   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.00  -0.01  -0.01
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   1    -0.01   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00    -0.18  -0.04   0.05     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --    846.8375               859.0850               901.8921
 Red. masses --      2.2809                 2.4243                 1.0528
 Frc consts  --      0.9637                 1.0542                 0.5045
 IR Inten    --      4.3286                12.5401               194.7285
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08   0.00   0.16     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.03   0.07  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.11   0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.03  -0.07   0.05     0.00   0.00   0.00    -0.01   0.00   0.00
     5   6    -0.02   0.00   0.06     0.00   0.00   0.00    -0.01   0.00   0.00
     6   7     0.00  -0.02  -0.03     0.00   0.00   0.00     0.01   0.00   0.01
     7   8     0.01   0.10  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   8    -0.06  -0.09  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.01  -0.25   0.05     0.00   0.00   0.00     0.00   0.00  -0.02
    10   1    -0.03   0.12   0.06     0.00   0.00   0.00     0.01   0.01   0.01
    11   1     0.11   0.37   0.37     0.00   0.00   0.00     0.00   0.01   0.00
    12   1    -0.32  -0.31   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    13   1    -0.03   0.08   0.05     0.00   0.00   0.00     0.00   0.00  -0.01
    14   1     0.12  -0.06  -0.14     0.00   0.00   0.00     0.01  -0.01  -0.02
    15   1     0.01   0.22   0.14     0.00   0.00   0.00     0.00   0.02   0.01
    16   1    -0.20   0.06  -0.24     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.15  -0.11  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.02  -0.05   0.20     0.00   0.00   0.00
    19   6     0.00   0.00   0.00    -0.03   0.07  -0.18     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.08  -0.02  -0.03     0.00   0.00   0.00
    21   8     0.00   0.00   0.00    -0.03  -0.01  -0.05     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.25  -0.01   0.02     0.00   0.00   0.00
    23   7     0.00   0.00   0.00    -0.07   0.00   0.03     0.00   0.00   0.00
    24   6     0.00   0.00   0.00    -0.01  -0.03   0.06     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.14   0.01   0.14     0.01   0.00   0.00
    26   6     0.00   0.00   0.00     0.07   0.02   0.07     0.00  -0.01   0.00
    27   1     0.00   0.00   0.00    -0.27  -0.06   0.01    -0.01   0.00   0.00
    28   1    -0.01   0.00   0.01     0.14   0.15  -0.13     0.01   0.00   0.00
    29   6     0.00   0.00   0.00     0.03   0.07  -0.07    -0.01   0.00   0.00
    30   1     0.01   0.00   0.00     0.13   0.08   0.03     0.01   0.01  -0.02
    31   1     0.00   0.00   0.00    -0.11   0.00   0.08    -0.01   0.01   0.02
    32   1    -0.01   0.00   0.00    -0.47  -0.02   0.15     0.01   0.01   0.00
    33   1     0.00   0.00   0.00     0.35  -0.29   0.11    -0.01   0.01  -0.01
    34   1     0.01   0.00   0.00     0.12  -0.19  -0.29     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.03  -0.01
    38   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.02
    39   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.16   0.10  -0.16
    40   1     0.00   0.00   0.00     0.01   0.02   0.01     0.08   0.57   0.70
    41   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.10   0.08   0.06
    42   1    -0.01   0.00   0.00     0.01   0.00   0.00     0.29  -0.05   0.00
    43   1    -0.02  -0.22  -0.01     0.00   0.00   0.00     0.02   0.01   0.01
                     49                     50                     51
                      A                      A                      A
 Frequencies --    910.1512               911.8468               917.3560
 Red. masses --      1.8443                 2.1293                 2.0476
 Frc consts  --      0.9001                 1.0431                 1.0152
 IR Inten    --      9.5969                 2.8543                14.0010
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.01  -0.07     0.03   0.00  -0.01     0.00   0.00   0.00
     2   6    -0.03  -0.03   0.04    -0.06  -0.05  -0.03     0.00   0.00   0.00
     3   6     0.00  -0.02  -0.11     0.02  -0.12  -0.04     0.00   0.00   0.00
     4   6     0.00  -0.06  -0.08     0.13   0.02   0.06     0.00   0.00   0.00
     5   6    -0.08   0.03   0.05     0.11   0.04   0.06     0.00   0.00   0.00
     6   7     0.05   0.04   0.15    -0.14   0.11  -0.04     0.00   0.00   0.00
     7   8     0.00  -0.03   0.01     0.00  -0.03  -0.01     0.00   0.00   0.00
     8   8     0.02   0.03   0.01     0.02   0.02   0.00     0.00   0.00   0.00
     9   1    -0.03  -0.18  -0.06    -0.13  -0.05   0.60     0.00   0.00   0.01
    10   1    -0.08   0.15  -0.08    -0.26   0.10  -0.31     0.00   0.00  -0.01
    11   1    -0.11   0.28  -0.01    -0.09   0.14   0.02     0.00   0.00   0.00
    12   1    -0.16  -0.30   0.03    -0.15  -0.28   0.00     0.00  -0.01   0.00
    13   1    -0.04  -0.05  -0.30    -0.14   0.06  -0.12     0.00   0.00   0.00
    14   1     0.12  -0.04  -0.22    -0.11   0.11   0.23     0.00   0.00   0.00
    15   1    -0.08   0.33   0.09    -0.02  -0.20  -0.15     0.00   0.00   0.00
    16   1    -0.05  -0.11  -0.02    -0.02   0.03   0.04     0.00   0.00   0.00
    17   1    -0.05   0.04   0.04    -0.05   0.02   0.01     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.02
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.03  -0.04
    20   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01  -0.01
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05   0.01   0.00
    23   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.12  -0.11
    24   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.10   0.05   0.02
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.09  -0.08
    26   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.09   0.11   0.07
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.29   0.04  -0.02
    28   1     0.00   0.00   0.00     0.01   0.00   0.00    -0.22  -0.26   0.14
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.13   0.04   0.05
    30   1     0.00   0.00   0.00     0.00   0.00  -0.01    -0.22  -0.25   0.51
    31   1     0.00   0.00   0.00     0.00   0.00   0.01     0.15  -0.19  -0.34
    32   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.09  -0.08  -0.01
    33   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.27  -0.11   0.12
    34   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.10  -0.04  -0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.01  -0.01   0.01    -0.01   0.01  -0.01    -0.02   0.02  -0.02
    40   1     0.00  -0.04  -0.05     0.01   0.04   0.05     0.00   0.03   0.06
    41   1     0.01  -0.01   0.00    -0.01   0.00   0.00    -0.01   0.01   0.00
    42   1    -0.02   0.00   0.00     0.04   0.00   0.00     0.02   0.00   0.00
    43   1     0.52   0.22   0.17    -0.04   0.16  -0.04     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --    940.8721               953.7988               964.4718
 Red. masses --      2.2660                 2.6629                 2.2403
 Frc consts  --      1.1819                 1.4273                 1.2278
 IR Inten    --      8.0034                 4.5139                 2.3014
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.03   0.00   0.04     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.04  -0.06  -0.02     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.01  -0.18   0.01     0.00   0.00   0.00
     4   6     0.00   0.00   0.00    -0.04   0.07  -0.13     0.00   0.00   0.00
     5   6     0.00   0.00   0.00    -0.07   0.25   0.03     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.10  -0.03   0.02     0.00   0.00   0.00
     7   8     0.00   0.00   0.00    -0.01   0.05   0.01     0.00   0.00   0.00
     8   8     0.00   0.00   0.00    -0.02  -0.03  -0.01     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.03  -0.06  -0.20     0.00   0.00   0.00
    10   1     0.00   0.00   0.01    -0.03  -0.03  -0.17     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.05  -0.21   0.08     0.00   0.00   0.00
    12   1     0.00   0.01   0.00     0.02  -0.26   0.07     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.16  -0.05   0.19     0.00   0.00   0.00
    14   1     0.00   0.00  -0.01    -0.26   0.35   0.52     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.02  -0.20   0.03     0.00   0.00   0.00
    16   1    -0.01   0.00   0.00     0.13  -0.05   0.02     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.04  -0.01  -0.03     0.00   0.00   0.00
    18   6    -0.01  -0.01   0.10     0.00   0.00   0.00     0.00   0.03  -0.07
    19   6    -0.07   0.04  -0.11     0.00   0.00   0.00     0.01  -0.09   0.04
    20   8     0.03  -0.02  -0.02     0.00   0.00   0.00    -0.04   0.02   0.00
    21   8     0.00   0.00  -0.02     0.00   0.00   0.00     0.03   0.02   0.02
    22   1    -0.10   0.00  -0.01     0.00   0.00   0.00     0.15   0.02   0.02
    23   7     0.10  -0.07  -0.04     0.00   0.00   0.00    -0.03  -0.04  -0.06
    24   6     0.10   0.13   0.00     0.00   0.00   0.00     0.15   0.05   0.06
    25   1     0.27  -0.24  -0.07     0.00   0.00   0.00    -0.23   0.02  -0.12
    26   6    -0.06  -0.03   0.09     0.00   0.00   0.00    -0.01   0.05   0.17
    27   1     0.34   0.12  -0.04     0.01   0.00   0.00    -0.16  -0.01  -0.06
    28   1     0.03  -0.04   0.09     0.00   0.00   0.01     0.44   0.26  -0.30
    29   6    -0.13  -0.06   0.04     0.00   0.00   0.00    -0.09  -0.01  -0.12
    30   1    -0.29  -0.04  -0.03     0.00   0.00   0.00     0.01  -0.05   0.33
    31   1     0.21   0.13   0.24     0.01   0.00   0.01    -0.20  -0.12   0.01
    32   1     0.20   0.19   0.23     0.01   0.01   0.01    -0.23  -0.17  -0.32
    33   1    -0.37   0.10  -0.31    -0.01   0.00  -0.01    -0.01  -0.14  -0.14
    34   1    -0.06  -0.03  -0.14     0.00   0.00   0.00     0.06  -0.16   0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00  -0.01  -0.01     0.00   0.01   0.01     0.01   0.01   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.00   0.00   0.00     0.02   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00  -0.24   0.04     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --    982.8075               984.2922              1003.3937
 Red. masses --      2.2814                 2.2626                 2.2281
 Frc consts  --      1.2983                 1.2915                 1.3217
 IR Inten    --     25.2345                65.0670                 4.0439
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00  -0.01     0.00   0.00   0.00     0.06  -0.01   0.04
     2   6     0.04   0.15   0.03     0.00   0.02   0.00    -0.13   0.14  -0.12
     3   6     0.01  -0.10   0.00     0.00  -0.01   0.00     0.00   0.08   0.10
     4   6    -0.07   0.07  -0.14    -0.01   0.01  -0.02     0.03  -0.11  -0.05
     5   6     0.08  -0.08   0.13     0.01  -0.01   0.02     0.03   0.06   0.05
     6   7    -0.10  -0.02  -0.04    -0.01   0.00  -0.01    -0.03  -0.06   0.04
     7   8     0.01  -0.04  -0.01     0.00  -0.01   0.00     0.01  -0.06  -0.02
     8   8    -0.01   0.00   0.01     0.00   0.00   0.00     0.03   0.05  -0.01
     9   1     0.01   0.36  -0.24     0.00   0.04  -0.03     0.00  -0.28  -0.03
    10   1     0.08   0.09   0.03     0.01   0.01   0.00    -0.01  -0.36  -0.19
    11   1     0.06  -0.12   0.10     0.01  -0.02   0.01     0.04  -0.15  -0.05
    12   1     0.16  -0.33   0.24     0.02  -0.04   0.03     0.24   0.20   0.12
    13   1    -0.17   0.07  -0.13    -0.02   0.01  -0.01    -0.06  -0.15  -0.20
    14   1     0.43  -0.15   0.20     0.05  -0.02   0.03     0.02   0.10   0.34
    15   1     0.05   0.23   0.14     0.01   0.03   0.02    -0.06  -0.11  -0.10
    16   1     0.11   0.21   0.09     0.01   0.03   0.01    -0.34   0.09  -0.23
    17   1     0.03  -0.07  -0.04     0.01  -0.01  -0.01    -0.06   0.03   0.00
    18   6     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    19   6     0.02   0.01   0.00    -0.15  -0.06  -0.04     0.00   0.00   0.00
    20   8     0.00   0.00   0.00    -0.02   0.00   0.00     0.00   0.00   0.00
    21   8    -0.01   0.00   0.00     0.04   0.03   0.01     0.00   0.00   0.00
    22   1    -0.01   0.00   0.00     0.06   0.03   0.00     0.00   0.00   0.00
    23   7    -0.01   0.01   0.01     0.09  -0.08  -0.07     0.00   0.00   0.00
    24   6     0.00  -0.01  -0.02     0.03   0.07   0.17     0.00   0.00   0.00
    25   1     0.01  -0.01   0.01    -0.04   0.07  -0.06     0.00   0.00   0.00
    26   6     0.00   0.01   0.02     0.00  -0.04  -0.12     0.00   0.00   0.00
    27   1     0.04   0.00  -0.01    -0.32   0.00   0.05     0.00   0.00   0.00
    28   1    -0.01  -0.05  -0.02     0.07   0.38   0.17     0.00  -0.01   0.00
    29   6    -0.01   0.00   0.00     0.06   0.03   0.04     0.00   0.00   0.00
    30   1     0.03   0.00   0.04    -0.21  -0.01  -0.30     0.01   0.00   0.01
    31   1     0.03   0.00   0.00    -0.26   0.00  -0.02     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.04  -0.02   0.02     0.00   0.00   0.00
    33   1    -0.02  -0.02  -0.06     0.12   0.17   0.47     0.00   0.00   0.00
    34   1     0.04   0.01   0.00    -0.32  -0.07   0.01     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.02   0.00   0.00
    43   1     0.02   0.02  -0.03     0.00   0.00   0.00     0.31  -0.11   0.07
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1013.6861              1036.7948              1094.4549
 Red. masses --      2.1926                 1.5463                 2.3925
 Frc consts  --      1.3274                 0.9793                 1.6885
 IR Inten    --      6.5349                 6.7718                29.8739
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.03  -0.01   0.05     0.01   0.01   0.00
     2   6     0.00   0.00   0.00     0.14   0.02  -0.04    -0.05   0.18   0.02
     3   6     0.00   0.00   0.00    -0.05  -0.01   0.00    -0.01  -0.10   0.00
     4   6     0.00   0.00   0.00     0.02   0.03   0.02     0.08   0.08   0.09
     5   6     0.00   0.00   0.00    -0.01  -0.01  -0.06    -0.12   0.01  -0.12
     6   7     0.00   0.00   0.00    -0.04  -0.02   0.08     0.07  -0.14   0.01
     7   8     0.00   0.00   0.00    -0.01   0.04   0.00     0.01  -0.05  -0.01
     8   8     0.00   0.00   0.00    -0.05  -0.04   0.00     0.02   0.03   0.00
     9   1     0.00   0.00   0.00    -0.03   0.28   0.19    -0.05   0.32   0.43
    10   1     0.00   0.00   0.00    -0.02  -0.22  -0.14    -0.11   0.31   0.00
    11   1     0.00   0.00   0.00     0.11  -0.24   0.10    -0.08  -0.01  -0.04
    12   1     0.00   0.00   0.00    -0.05   0.22  -0.18     0.13  -0.27   0.19
    13   1     0.00   0.00   0.00    -0.19   0.03  -0.34     0.08  -0.13   0.05
    14   1     0.00   0.00   0.00     0.06  -0.01   0.05    -0.10  -0.02  -0.31
    15   1     0.00   0.00   0.00    -0.20  -0.03  -0.34    -0.14   0.03  -0.15
    16   1     0.00   0.00   0.00     0.23  -0.10  -0.09    -0.08   0.24   0.05
    17   1     0.00   0.01   0.00     0.09  -0.10  -0.03    -0.03   0.01  -0.01
    18   6     0.02  -0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    19   6    -0.02   0.17   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.05  -0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    21   8    -0.03  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.20  -0.03  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    23   7    -0.06  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   6     0.11   0.02  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.01  -0.22  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.13  -0.06  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.02   0.00  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.22   0.05  -0.20     0.00   0.00   0.01     0.00   0.00   0.00
    29   6     0.12   0.02  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    30   1    -0.46  -0.11  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.30  -0.07   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.08   0.00   0.11     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.25  -0.20  -0.13     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.16   0.38   0.21     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.00   0.00   0.00     0.01   0.00   0.00    -0.01   0.00   0.00
    43   1     0.00   0.00   0.00     0.41   0.14   0.10     0.10  -0.30   0.02
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1104.4660              1110.4593              1119.2799
 Red. masses --      1.8238                 2.1294                 2.3284
 Frc consts  --      1.3108                 1.5471                 1.7186
 IR Inten    --     26.4549                 9.1453                28.6395
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02   0.00   0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.11  -0.11  -0.13     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.11  -0.04   0.11     0.00   0.00   0.00
     4   6     0.00   0.00   0.00    -0.08   0.10   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.02  -0.05  -0.05     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.01   0.08   0.06     0.00   0.00   0.00
     7   8     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.02   0.01  -0.01     0.00   0.00   0.00
     9   1     0.00   0.01   0.00     0.02   0.48  -0.08     0.00   0.01   0.00
    10   1     0.00   0.00   0.00     0.09   0.08   0.16     0.00   0.01   0.00
    11   1     0.00   0.00   0.01     0.21  -0.13   0.24     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.14  -0.19   0.24     0.01  -0.01   0.01
    13   1     0.00   0.00   0.00     0.04  -0.08  -0.08     0.00   0.00   0.00
    14   1     0.00   0.00  -0.01    -0.15  -0.04  -0.28     0.00   0.00  -0.01
    15   1     0.00   0.00   0.00     0.03  -0.06  -0.05     0.00   0.00   0.00
    16   1    -0.01   0.00  -0.01    -0.30  -0.23  -0.28    -0.01   0.00  -0.01
    17   1     0.00   0.01   0.00    -0.03   0.04   0.00     0.00   0.00   0.00
    18   6    -0.01   0.01   0.00     0.00   0.00   0.00     0.01   0.00  -0.04
    19   6     0.11  -0.10  -0.07    -0.01   0.00   0.00     0.15   0.03   0.06
    20   8    -0.02   0.02  -0.01     0.00   0.00   0.00     0.01   0.00   0.01
    21   8     0.00   0.01   0.00     0.00   0.00   0.00    -0.02  -0.01   0.00
    22   1     0.13   0.01   0.03     0.00   0.00   0.00     0.02  -0.01   0.01
    23   7    -0.05   0.06   0.04     0.00   0.00   0.00    -0.10  -0.12  -0.09
    24   6     0.06   0.00  -0.07     0.00   0.00   0.00    -0.05   0.12   0.10
    25   1     0.14  -0.16   0.01     0.01   0.00   0.00    -0.34  -0.13  -0.21
    26   6    -0.09  -0.05  -0.01     0.00   0.00   0.00     0.07  -0.09  -0.04
    27   1     0.07   0.05   0.02     0.00   0.00   0.00     0.03   0.13   0.13
    28   1     0.19  -0.11  -0.27     0.00   0.00   0.00    -0.11  -0.05   0.16
    29   6    -0.02   0.06   0.11     0.00   0.00   0.00    -0.06   0.08  -0.01
    30   1    -0.34  -0.08  -0.12     0.01   0.00   0.01     0.07   0.12  -0.34
    31   1    -0.30  -0.06   0.02     0.00   0.00  -0.01     0.15   0.16   0.25
    32   1    -0.02   0.08   0.14     0.01  -0.01  -0.01    -0.19   0.19   0.30
    33   1     0.01   0.21   0.48     0.00   0.00  -0.01     0.06  -0.14  -0.11
    34   1     0.32  -0.27  -0.17    -0.02   0.01   0.01     0.43  -0.07  -0.03
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.11   0.18   0.06     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1141.9994              1153.4087              1172.9712
 Red. masses --      1.0817                 1.7312                 2.3083
 Frc consts  --      0.8312                 1.3570                 1.8712
 IR Inten    --     45.4432                 5.1828                63.7231
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.02   0.02  -0.06     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.07   0.10     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.07   0.00  -0.11     0.00   0.00   0.00
     4   6     0.00   0.00   0.00    -0.08  -0.05   0.08     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.05   0.06  -0.05     0.00   0.00   0.00
     6   7     0.00   0.00   0.00    -0.04  -0.05   0.01     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.01  -0.03   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.02   0.01   0.01     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.07   0.21  -0.15     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.11  -0.23   0.19     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.24   0.10   0.38     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.35  -0.13  -0.19     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.06  -0.29  -0.06     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.17   0.14   0.20     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.09  -0.27  -0.05     0.00   0.00   0.00
    16   1     0.00   0.00   0.00    -0.27  -0.01  -0.06     0.00   0.00   0.00
    17   1     0.00  -0.01   0.00     0.01  -0.04   0.00    -0.01   0.02   0.01
    18   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.02   0.08
    19   6     0.00   0.02  -0.02     0.00   0.00   0.00     0.15   0.08  -0.06
    20   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.03  -0.02  -0.01
    21   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.02  -0.02
    22   1    -0.03   0.00  -0.01     0.00   0.00   0.00     0.03  -0.02   0.00
    23   7     0.01  -0.02   0.02     0.00   0.00   0.00    -0.11  -0.04  -0.06
    24   6     0.03  -0.04   0.00     0.00   0.00   0.00     0.04  -0.02   0.12
    25   1    -0.52   0.55   0.09    -0.01   0.01   0.00     0.11  -0.09   0.01
    26   6    -0.01   0.03  -0.02     0.00   0.00   0.00    -0.01   0.07  -0.09
    27   1     0.07  -0.16  -0.29     0.00   0.00   0.00    -0.25  -0.11  -0.07
    28   1     0.05   0.13  -0.01     0.00   0.00   0.00     0.17   0.26  -0.03
    29   6     0.00  -0.01   0.02     0.00   0.00   0.00    -0.05  -0.10   0.09
    30   1    -0.31  -0.13   0.02     0.00   0.00   0.00     0.18  -0.02   0.16
    31   1     0.20   0.03  -0.05     0.00   0.00   0.00    -0.09  -0.08  -0.27
    32   1     0.05   0.10   0.18     0.00   0.00   0.00     0.35  -0.12  -0.26
    33   1    -0.04   0.04   0.01     0.00   0.00   0.00    -0.32   0.27   0.08
    34   1     0.25   0.01  -0.09     0.01   0.00   0.00    -0.02   0.38   0.06
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00    -0.02   0.21  -0.02     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1237.4358              1258.1939              1261.8370
 Red. masses --      1.2032                 1.6420                 1.4004
 Frc consts  --      1.0855                 1.5315                 1.3137
 IR Inten    --    130.3953               225.9305                10.1372
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.03  -0.04     0.00   0.00   0.01     0.00   0.00   0.00
     2   6    -0.01  -0.02   0.02     0.00   0.01  -0.01     0.00   0.00   0.00
     3   6     0.02  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     5   6    -0.02  -0.02   0.01     0.01   0.00   0.00     0.00   0.00   0.00
     6   7     0.02   0.01  -0.01    -0.01   0.00   0.00     0.00   0.00   0.00
     7   8     0.06   0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   8    -0.04  -0.05   0.01    -0.01  -0.01   0.00     0.00   0.00   0.00
     9   1    -0.01   0.06   0.04     0.00  -0.01  -0.01     0.00   0.00   0.00
    10   1     0.00  -0.12  -0.07     0.00   0.02   0.02     0.00   0.00   0.00
    11   1     0.10  -0.06   0.13    -0.02   0.02  -0.02     0.00   0.00   0.00
    12   1    -0.14   0.07  -0.14     0.02  -0.02   0.02    -0.01   0.00  -0.01
    13   1    -0.05   0.19   0.04     0.01  -0.04  -0.01     0.00   0.01   0.00
    14   1     0.15  -0.05   0.09    -0.03   0.01  -0.02     0.01   0.00   0.00
    15   1    -0.14   0.09  -0.13     0.03  -0.02   0.02     0.00   0.00   0.00
    16   1    -0.29   0.20   0.07     0.06  -0.01   0.00    -0.01   0.00   0.00
    17   1    -0.38   0.65   0.22    -0.02   0.04   0.01     0.00  -0.01   0.00
    18   6     0.00   0.00   0.00     0.05   0.04  -0.02     0.00   0.01   0.02
    19   6     0.00   0.00   0.00    -0.01   0.00   0.02    -0.02   0.06   0.03
    20   8     0.00   0.00   0.00     0.09  -0.04   0.02     0.02  -0.02   0.00
    21   8     0.00   0.00   0.00    -0.16   0.02  -0.03    -0.01  -0.01   0.00
    22   1     0.01   0.00   0.00     0.81   0.02   0.16    -0.01  -0.01   0.00
    23   7     0.00   0.00   0.00     0.00   0.01   0.00     0.04  -0.03  -0.01
    24   6     0.00   0.00   0.00    -0.01  -0.03   0.02    -0.08   0.01  -0.01
    25   1     0.01   0.01   0.00     0.16   0.01   0.07    -0.01   0.01  -0.02
    26   6     0.00   0.00   0.00     0.02   0.01   0.00     0.08   0.00   0.05
    27   1     0.00  -0.01  -0.01    -0.01  -0.08  -0.10    -0.02   0.11   0.23
    28   1     0.00   0.00   0.00     0.01   0.04   0.01     0.07  -0.29  -0.28
    29   6     0.00   0.00   0.00    -0.01   0.02  -0.02    -0.04  -0.03  -0.09
    30   1    -0.01   0.00   0.00    -0.22  -0.07  -0.04    -0.36  -0.09  -0.08
    31   1     0.02   0.00   0.00     0.19   0.05   0.02     0.09   0.03   0.09
    32   1     0.00   0.01   0.01    -0.06   0.04   0.05    -0.01  -0.13  -0.31
    33   1     0.00   0.00  -0.01     0.03  -0.05  -0.04    -0.05   0.28   0.50
    34   1    -0.01  -0.02   0.00    -0.23  -0.22   0.02     0.21   0.28   0.03
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.01  -0.13   0.01     0.00   0.03   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1263.3561              1266.8216              1274.6012
 Red. masses --      1.3379                 1.4384                 1.4299
 Frc consts  --      1.2582                 1.3601                 1.3687
 IR Inten    --     33.7147                 5.2293                32.8488
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.03   0.04     0.01  -0.01  -0.01     0.00   0.01   0.00
     2   6     0.02   0.05  -0.05     0.04  -0.04   0.03     0.00   0.00   0.00
     3   6    -0.02   0.00  -0.01     0.00   0.10  -0.04     0.00   0.00   0.00
     4   6    -0.02  -0.01   0.02     0.00  -0.11  -0.03     0.00   0.00   0.00
     5   6     0.05   0.02  -0.03    -0.01   0.06   0.07     0.00   0.00   0.00
     6   7    -0.05  -0.02   0.03    -0.02   0.00  -0.04     0.01   0.00   0.00
     7   8     0.05   0.02  -0.02     0.00   0.02   0.00    -0.01   0.00   0.00
     8   8    -0.05  -0.05   0.00    -0.01  -0.01   0.00     0.01   0.00   0.00
     9   1     0.02  -0.14  -0.11    -0.03   0.60   0.23     0.00   0.00   0.00
    10   1     0.01   0.20   0.14     0.01  -0.31  -0.11     0.00  -0.01  -0.01
    11   1    -0.12   0.10  -0.15    -0.02   0.12  -0.09     0.01  -0.01   0.01
    12   1     0.14  -0.09   0.13     0.25  -0.21   0.31    -0.02   0.01  -0.02
    13   1     0.06  -0.32  -0.09    -0.03   0.07   0.04     0.00   0.02   0.01
    14   1    -0.21   0.07  -0.10    -0.24   0.08  -0.21     0.02  -0.01   0.01
    15   1     0.20  -0.16   0.15     0.01   0.01   0.08    -0.02   0.01  -0.01
    16   1     0.41  -0.06   0.01     0.04  -0.12  -0.02    -0.03   0.00   0.00
    17   1    -0.26   0.45   0.15    -0.03   0.07   0.01     0.04  -0.06  -0.02
    18   6    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00  -0.02  -0.04
    19   6     0.00   0.00   0.01     0.00   0.00   0.00     0.02   0.00   0.06
    20   8    -0.01   0.01   0.00     0.00   0.00   0.00    -0.04   0.02   0.00
    21   8     0.02   0.00   0.00     0.00   0.00   0.00     0.05  -0.01   0.01
    22   1    -0.11   0.00  -0.02    -0.02   0.00   0.00    -0.29  -0.01  -0.05
    23   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.05  -0.05
    24   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.09   0.06
    25   1     0.02  -0.01   0.00     0.01   0.00   0.00     0.47  -0.20   0.05
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.06  -0.02
    27   1    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.18  -0.17  -0.10
    28   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.06   0.13   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.01  -0.03
    30   1    -0.03  -0.01   0.00    -0.01   0.00   0.00    -0.44  -0.16  -0.01
    31   1     0.03   0.01   0.00     0.01   0.00   0.00     0.43   0.10  -0.04
    32   1     0.00   0.01   0.01     0.00   0.00   0.00    -0.03   0.11   0.16
    33   1     0.00   0.01   0.01     0.00   0.00   0.00    -0.02  -0.01  -0.03
    34   1     0.02   0.00   0.00     0.00   0.00   0.00    -0.01  -0.24   0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    43   1     0.03   0.22   0.02     0.04  -0.24  -0.02     0.00  -0.01   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1320.6145              1326.4593              1333.9716
 Red. masses --      1.2988                 1.2781                 1.2428
 Frc consts  --      1.3346                 1.3250                 1.3030
 IR Inten    --     16.1811                 5.1345                 7.7025
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00  -0.01    -0.01   0.03   0.03
     2   6     0.00   0.00   0.00     0.03   0.03   0.03    -0.10  -0.02  -0.02
     3   6     0.00   0.00   0.00    -0.04  -0.02   0.03     0.07   0.00   0.01
     4   6     0.00   0.00   0.00     0.08   0.01  -0.09    -0.02   0.01  -0.03
     5   6     0.00   0.00   0.00    -0.02   0.00   0.05     0.03   0.00   0.03
     6   7     0.00   0.00   0.00    -0.03  -0.01  -0.01    -0.02   0.00   0.01
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.03  -0.01
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01  -0.01
     9   1     0.00   0.00   0.00    -0.03   0.02   0.15     0.01   0.06  -0.08
    10   1     0.00   0.00   0.00    -0.06   0.09  -0.21     0.01  -0.10  -0.05
    11   1     0.00   0.00   0.00     0.19  -0.31   0.24     0.09   0.06   0.12
    12   1     0.00   0.00   0.00    -0.13   0.25  -0.21    -0.23   0.17  -0.26
    13   1     0.00   0.00   0.00     0.11  -0.28   0.02    -0.02   0.00   0.00
    14   1     0.00   0.00   0.00    -0.21   0.00  -0.35    -0.20   0.02  -0.29
    15   1     0.00   0.00   0.00     0.24   0.06   0.43     0.01  -0.05  -0.02
    16   1     0.00   0.00   0.00    -0.18  -0.09  -0.13     0.46   0.27   0.39
    17   1     0.00   0.01   0.00    -0.01   0.02   0.02     0.01  -0.04  -0.01
    18   6     0.01   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    19   6    -0.09   0.06   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   8    -0.02   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.09   0.00   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    23   7    -0.01   0.03  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    24   6     0.03  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.01  -0.29  -0.20     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.02   0.01   0.03     0.00   0.00   0.00     0.00   0.01   0.00
    27   1    -0.03  -0.06  -0.10     0.00   0.00   0.00    -0.02   0.01   0.03
    28   1    -0.24   0.21   0.41     0.00   0.00   0.00     0.01  -0.01  -0.02
    29   6     0.04  -0.06  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.10   0.01   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.11  -0.04  -0.01     0.00   0.00   0.00    -0.01  -0.01  -0.02
    32   1     0.11  -0.04  -0.04     0.00   0.00   0.00     0.01   0.01   0.02
    33   1     0.00   0.12   0.20     0.00   0.00   0.00     0.00  -0.01  -0.02
    34   1     0.61  -0.19  -0.21     0.00   0.00   0.00     0.02  -0.02  -0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00    -0.08   0.10  -0.02     0.22  -0.38   0.07
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1334.4271              1364.5675              1380.8403
 Red. masses --      1.2683                 1.5786                 1.3782
 Frc consts  --      1.3306                 1.7318                 1.5483
 IR Inten    --      3.8441               204.2503                43.0789
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.06   0.10   0.07     0.00   0.00   0.00
     2   6     0.01   0.00   0.00    -0.09   0.01  -0.02     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.01   0.03  -0.04     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.03  -0.01   0.01     0.00   0.00   0.00
     5   6     0.00   0.00   0.00    -0.08  -0.02   0.00     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.06   0.01  -0.02     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.03  -0.08  -0.03     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
     9   1     0.00   0.00   0.01    -0.02   0.12   0.16     0.00   0.00   0.00
    10   1     0.00   0.01   0.00     0.01  -0.23  -0.11     0.00   0.00   0.00
    11   1    -0.01   0.00  -0.01     0.19  -0.09   0.23     0.00   0.00   0.00
    12   1     0.02  -0.01   0.02     0.01  -0.05   0.03     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.14  -0.08   0.06     0.00   0.00   0.00
    14   1     0.01   0.00   0.02     0.28  -0.08   0.24     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.08   0.14   0.05     0.00   0.00   0.00
    16   1    -0.03  -0.02  -0.03     0.49  -0.32  -0.04     0.01   0.00   0.00
    17   1     0.00   0.00   0.00    -0.11   0.12   0.06     0.00   0.00   0.00
    18   6     0.01   0.00  -0.02     0.00   0.00   0.00    -0.06  -0.06   0.03
    19   6    -0.06   0.03   0.02     0.00   0.00   0.00    -0.01  -0.10  -0.02
    20   8     0.01   0.00   0.01     0.00   0.00   0.00     0.01   0.01   0.00
    21   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.02   0.04   0.00
    22   1     0.06   0.00   0.02     0.00   0.00   0.00     0.27   0.04   0.04
    23   7     0.04  -0.03   0.01     0.00   0.00   0.00     0.01   0.04   0.00
    24   6    -0.03   0.00   0.01     0.00   0.00   0.00     0.03  -0.04   0.00
    25   1    -0.04  -0.02  -0.03    -0.01   0.01   0.00    -0.11  -0.23  -0.20
    26   6     0.01   0.08  -0.06     0.00   0.00   0.00    -0.06   0.02   0.00
    27   1    -0.28   0.18   0.47     0.00   0.00   0.00    -0.17   0.02   0.16
    28   1     0.21  -0.20  -0.36     0.00   0.00   0.00     0.02   0.06   0.02
    29   6     0.02  -0.05   0.04     0.00   0.00   0.00     0.01   0.00  -0.07
    30   1     0.01  -0.01   0.07     0.00   0.00   0.00     0.09   0.01   0.10
    31   1    -0.12  -0.07  -0.23     0.00   0.00   0.00     0.29   0.08   0.00
    32   1     0.12   0.13   0.29     0.00   0.00   0.00    -0.08   0.20   0.39
    33   1    -0.06  -0.09  -0.29     0.00   0.00   0.00     0.04   0.03   0.09
    34   1     0.25  -0.23  -0.12     0.00  -0.01   0.00     0.10   0.62   0.14
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1    -0.02   0.03   0.00    -0.27   0.30  -0.07     0.00   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1386.6318              1388.2160              1409.5190
 Red. masses --      1.4297                 1.3770                 1.5667
 Frc consts  --      1.6196                 1.5635                 1.8339
 IR Inten    --     66.3716                17.1639               211.0814
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.07  -0.01     0.00   0.00   0.00    -0.08   0.12   0.04
     2   6    -0.02   0.02  -0.04     0.00   0.00   0.00     0.03   0.02   0.05
     3   6     0.07  -0.05   0.07     0.00   0.00   0.00     0.02  -0.05   0.06
     4   6     0.00  -0.07  -0.04     0.00   0.00   0.00    -0.02  -0.05  -0.02
     5   6    -0.06   0.00  -0.03     0.00   0.00   0.00     0.03   0.01  -0.04
     6   7     0.01   0.01   0.02     0.00   0.00   0.00    -0.01   0.02  -0.02
     7   8    -0.02   0.05   0.01     0.00   0.00   0.00     0.03  -0.08  -0.02
     8   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
     9   1    -0.03   0.45   0.16     0.00   0.01   0.01     0.01   0.18  -0.01
    10   1     0.00   0.02   0.01     0.00   0.00   0.00    -0.03   0.33   0.14
    11   1    -0.24   0.32  -0.27    -0.01   0.01  -0.01    -0.19   0.17  -0.18
    12   1    -0.18   0.24  -0.26    -0.01   0.01  -0.01    -0.11   0.21  -0.20
    13   1     0.12  -0.23   0.02     0.00  -0.01   0.00    -0.13   0.25  -0.03
    14   1     0.18  -0.02   0.29     0.01   0.00   0.01     0.00   0.04   0.11
    15   1     0.07   0.10   0.18     0.00   0.00   0.01     0.13  -0.06   0.08
    16   1     0.07   0.15   0.08     0.00   0.01   0.00    -0.09  -0.44  -0.31
    17   1     0.07  -0.07  -0.02     0.00   0.00   0.00    -0.10   0.11   0.06
    18   6     0.00   0.00   0.00    -0.02  -0.01   0.02     0.00   0.00   0.00
    19   6     0.00   0.00   0.00    -0.02  -0.06  -0.03     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.07   0.01   0.01     0.00   0.00   0.00
    23   7     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    24   6     0.00   0.00   0.00     0.03  -0.03  -0.05     0.00   0.00   0.00
    25   1     0.01   0.00   0.00    -0.06  -0.06  -0.06    -0.01   0.01   0.00
    26   6     0.00   0.00   0.00     0.10   0.02   0.01     0.00   0.00   0.00
    27   1     0.01   0.00  -0.01    -0.19   0.06   0.19    -0.01   0.00   0.00
    28   1     0.01   0.00  -0.01    -0.19   0.07   0.28    -0.01   0.00   0.01
    29   6     0.00   0.00   0.00    -0.02   0.06   0.10     0.00   0.00   0.00
    30   1     0.02   0.00   0.00    -0.46  -0.13  -0.11     0.00   0.00   0.00
    31   1     0.01   0.00   0.00    -0.15  -0.05  -0.03    -0.01   0.00   0.00
    32   1     0.00   0.01   0.01    -0.08  -0.19  -0.34     0.00   0.01   0.01
    33   1     0.00   0.01   0.01    -0.03  -0.19  -0.43     0.00   0.00   0.00
    34   1     0.00  -0.01   0.00     0.17   0.27   0.00    -0.01   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    42   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    43   1    -0.12   0.21  -0.01     0.00   0.01   0.00     0.19  -0.34   0.03
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1416.1385              1435.9718              1440.9069
 Red. masses --      1.3640                 1.3144                 1.3676
 Frc consts  --      1.6117                 1.5969                 1.6730
 IR Inten    --      1.1690                19.7014                 3.1976
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01  -0.02  -0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.03  -0.03  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.05   0.06  -0.02     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.02  -0.12  -0.03     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.01   0.02  -0.02     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.00   0.02   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.01   0.15   0.07     0.00   0.00   0.00
    10   1     0.00   0.01   0.00    -0.05   0.70   0.26     0.00  -0.01   0.00
    11   1     0.00   0.00   0.00     0.26  -0.30   0.28     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.03   0.01   0.05     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.03  -0.04   0.02     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.10   0.03   0.23     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.07  -0.02  -0.14     0.00   0.00  -0.01
    16   1     0.00  -0.01   0.00     0.08   0.13   0.15     0.00  -0.02  -0.01
    17   1     0.00   0.00   0.00     0.02  -0.02  -0.01     0.00   0.00   0.00
    18   6     0.01   0.01   0.00     0.00   0.00   0.00    -0.05  -0.06   0.00
    19   6    -0.04   0.02  -0.01     0.00   0.00   0.00    -0.07  -0.04   0.04
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    21   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.02   0.03   0.00
    22   1    -0.03   0.00  -0.01     0.00   0.00   0.00     0.20   0.03   0.03
    23   7     0.01   0.00   0.01     0.00   0.00   0.00    -0.01   0.01  -0.06
    24   6     0.03  -0.01   0.02     0.00   0.00   0.00    -0.06   0.04   0.06
    25   1    -0.05  -0.03  -0.03     0.01   0.00   0.00     0.41   0.19   0.25
    26   6    -0.12  -0.05  -0.04     0.00   0.00   0.00     0.01  -0.03  -0.02
    27   1    -0.15   0.05   0.16     0.01   0.00  -0.01     0.32  -0.12  -0.33
    28   1     0.15  -0.02  -0.15     0.00   0.00   0.00     0.17  -0.04  -0.26
    29   6     0.03   0.06   0.07     0.00   0.00   0.00     0.01   0.01   0.03
    30   1     0.16   0.04   0.00     0.00   0.00   0.00     0.11   0.05  -0.07
    31   1     0.67   0.21   0.14     0.00   0.00   0.00    -0.10  -0.03  -0.01
    32   1    -0.04  -0.26  -0.47     0.00   0.00   0.00     0.00  -0.05  -0.08
    33   1     0.07  -0.04  -0.05     0.00   0.00   0.00     0.02  -0.10  -0.17
    34   1     0.15  -0.09  -0.09     0.00   0.00   0.00     0.43   0.26  -0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    43   1     0.00  -0.01   0.00     0.05  -0.08   0.01     0.00  -0.01   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1457.6915              1481.3976              1485.5741
 Red. masses --      1.2690                 1.4845                 1.3857
 Frc consts  --      1.5887                 1.9195                 1.8018
 IR Inten    --    116.5302               147.2724                11.3734
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.04   0.01    -0.03   0.05   0.02     0.00   0.00   0.00
     2   6     0.00  -0.05  -0.04     0.01   0.00  -0.03     0.00   0.00   0.00
     3   6     0.00   0.02  -0.01     0.01  -0.02   0.04     0.00   0.00   0.00
     4   6     0.02   0.00   0.01    -0.01  -0.05  -0.04     0.00   0.00   0.00
     5   6    -0.01   0.01  -0.09     0.04   0.05   0.11     0.00   0.00  -0.01
     6   7     0.00  -0.07   0.04     0.05  -0.10   0.00     0.00   0.01   0.00
     7   8     0.00  -0.02   0.00     0.01  -0.03  -0.01     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.02   0.05   0.04     0.01   0.11  -0.06     0.00  -0.01   0.00
    10   1    -0.01  -0.04  -0.04    -0.05   0.19   0.03     0.00  -0.01   0.00
    11   1     0.05  -0.03   0.06    -0.08   0.08  -0.07     0.00  -0.01   0.00
    12   1     0.06  -0.04   0.07    -0.04   0.12  -0.09     0.00  -0.01   0.01
    13   1    -0.33   0.48  -0.10    -0.12   0.22  -0.02     0.01  -0.02   0.00
    14   1    -0.06   0.06   0.15    -0.18   0.06  -0.33     0.01   0.00   0.02
    15   1     0.40   0.00   0.48    -0.29  -0.06  -0.36     0.02   0.00   0.02
    16   1    -0.06   0.32   0.19    -0.07   0.14   0.03     0.00   0.00   0.00
    17   1     0.00  -0.01  -0.01    -0.02   0.01   0.01     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.04  -0.01
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.03
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    22   1     0.00   0.00   0.00     0.01   0.00   0.00     0.08   0.01   0.02
    23   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.06  -0.07  -0.04
    24   6     0.00   0.00   0.00     0.01   0.00  -0.01     0.08   0.02  -0.09
    25   1     0.01   0.00   0.00     0.02   0.03   0.03     0.36   0.50   0.47
    26   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.00   0.01
    27   1     0.00   0.00  -0.01    -0.01   0.01   0.02    -0.24   0.20   0.35
    28   1     0.00   0.00  -0.01    -0.01   0.00   0.02    -0.16   0.04   0.26
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.03
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.00   0.06
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.03   0.05
    32   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.03   0.06
    33   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.06   0.12
    34   1     0.01   0.00   0.00     0.00   0.00   0.00     0.02  -0.01   0.03
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    42   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.21   0.02    -0.30   0.55  -0.09     0.02  -0.03   0.01
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1527.8389              1543.8868              1556.1539
 Red. masses --      1.8230                 2.2848                 1.0895
 Frc consts  --      2.5072                 3.2087                 1.5545
 IR Inten    --     55.2427               208.5223                 2.1924
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.11  -0.14  -0.03     0.00   0.00   0.00     0.01  -0.01  -0.01
     2   6    -0.13   0.09   0.06     0.00   0.00   0.00    -0.01   0.00   0.00
     3   6     0.02  -0.01  -0.01     0.00   0.00   0.00    -0.04  -0.06  -0.03
     4   6     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.02
     5   6     0.02   0.02   0.00     0.00   0.00   0.00     0.01  -0.02  -0.01
     6   7     0.04  -0.05  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     7   8    -0.03   0.07   0.02     0.00   0.00   0.00     0.00   0.01   0.00
     8   8    -0.02   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.03  -0.02  -0.05     0.00   0.00   0.00     0.08   0.04  -0.15
    10   1    -0.05   0.06  -0.03     0.00   0.00   0.00    -0.14   0.04  -0.12
    11   1     0.09  -0.09   0.09     0.00   0.00   0.00    -0.04   0.44   0.49
    12   1    -0.14   0.01  -0.10     0.00   0.00   0.00     0.55   0.34  -0.07
    13   1    -0.28   0.56  -0.09     0.00   0.00   0.00     0.01  -0.01  -0.01
    14   1    -0.06   0.03  -0.07     0.00   0.00   0.00    -0.15   0.03   0.09
    15   1     0.05  -0.05   0.03     0.00   0.00   0.00    -0.03   0.19  -0.02
    16   1     0.31  -0.54  -0.21     0.00   0.00   0.00    -0.01  -0.01   0.00
    17   1     0.06  -0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.18   0.21   0.04     0.00   0.00   0.00
    19   6     0.00   0.00   0.00    -0.06  -0.13   0.01     0.00   0.00   0.00
    20   8     0.00   0.00   0.00    -0.01  -0.02   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00    -0.07  -0.07  -0.01     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.36  -0.07  -0.07     0.01   0.00   0.00
    23   7     0.00   0.00   0.00    -0.02   0.00  -0.02     0.00   0.00   0.00
    24   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    25   1     0.01   0.00   0.01     0.17   0.10   0.12     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.01   0.01  -0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.01     0.07   0.05   0.10     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.02   0.13   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00    -0.04   0.02  -0.02     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.03  -0.03   0.08     0.00  -0.02   0.02
    31   1     0.00   0.00   0.00    -0.02   0.05   0.05    -0.01   0.02   0.02
    32   1     0.00   0.00   0.00     0.39   0.23   0.06     0.03   0.01  -0.01
    33   1     0.00   0.00   0.00     0.31  -0.39   0.11     0.02  -0.02   0.01
    34   1     0.00  -0.01   0.00     0.24   0.35   0.05     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.01   0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    42   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1    -0.10   0.02  -0.03     0.00   0.00   0.00    -0.01  -0.03   0.00
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1556.6172              1562.0962              1565.2269
 Red. masses --      1.1926                 1.1717                 1.0827
 Frc consts  --      1.7026                 1.6845                 1.5628
 IR Inten    --     31.8360                13.0190                17.6636
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.02  -0.05
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.04  -0.01
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.01   0.00   0.01     0.00   0.00   0.00    -0.21  -0.15   0.33
    10   1     0.01   0.00   0.01     0.00   0.00   0.00     0.35  -0.07   0.31
    11   1     0.00  -0.03  -0.03     0.00   0.00   0.00     0.00  -0.02  -0.02
    12   1    -0.03  -0.02   0.00     0.00   0.00   0.00    -0.03   0.00  -0.02
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    14   1     0.01   0.00  -0.01     0.00   0.00   0.00    -0.48   0.11   0.22
    15   1     0.00  -0.01   0.00     0.00   0.00   0.00    -0.07   0.53  -0.06
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.03  -0.01
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6    -0.05  -0.06  -0.01    -0.05  -0.05  -0.01     0.00   0.00   0.00
    19   6     0.01   0.04  -0.01     0.01   0.03  -0.01     0.00   0.00   0.00
    20   8     0.00   0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    21   8     0.02   0.02   0.00     0.02   0.02   0.00     0.00   0.00   0.00
    22   1     0.11   0.02   0.02     0.09   0.02   0.02     0.00   0.00   0.00
    23   7     0.01   0.00   0.01     0.00  -0.01   0.00     0.00   0.00   0.00
    24   6    -0.01   0.00   0.00    -0.03  -0.04  -0.01     0.00   0.00   0.00
    25   1    -0.06  -0.03  -0.04    -0.05  -0.03  -0.03     0.00   0.00   0.00
    26   6     0.02   0.00  -0.07    -0.01   0.00   0.05     0.00   0.00   0.00
    27   1    -0.02  -0.01  -0.02     0.31   0.09   0.25     0.00   0.00   0.00
    28   1     0.00  -0.04  -0.03     0.06   0.41  -0.04     0.00   0.00   0.00
    29   6    -0.05   0.01   0.00    -0.05   0.01   0.00     0.00   0.00   0.00
    30   1    -0.01  -0.33   0.41    -0.04   0.22  -0.30     0.00   0.00   0.00
    31   1    -0.19   0.34   0.41     0.14  -0.23  -0.29     0.00   0.00   0.00
    32   1     0.39   0.12  -0.13     0.38   0.11  -0.12     0.00   0.00   0.00
    33   1     0.23  -0.31   0.13     0.22  -0.28   0.15     0.00   0.00   0.00
    34   1    -0.07  -0.07  -0.02    -0.07  -0.07  -0.01     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1    -0.01   0.00  -0.01     0.01  -0.01   0.01     0.00   0.00   0.00
    40   1     0.02   0.01  -0.02    -0.01  -0.01   0.02     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    42   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.02  -0.01
                     94                     95                     96
                      A                      A                      A
 Frequencies --   1577.2083              1579.0732              1654.1591
 Red. masses --      1.0971                 1.1019                 1.0806
 Frc consts  --      1.6080                 1.6188                 1.7421
 IR Inten    --      5.3927                 8.2609               172.5126
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.01   0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.02  -0.01   0.06     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.02  -0.05  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.24   0.14  -0.38     0.00   0.00   0.00    -0.01  -0.01   0.01
    10   1    -0.39   0.09  -0.34     0.00   0.00   0.00     0.02   0.00   0.02
    11   1     0.02  -0.18  -0.19     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.21  -0.13   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.03  -0.07  -0.05     0.00   0.00   0.00    -0.01   0.01   0.00
    14   1    -0.34   0.06   0.20     0.00   0.00   0.00     0.01   0.00  -0.01
    15   1    -0.06   0.43  -0.03     0.00   0.00   0.00     0.00  -0.01   0.00
    16   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.02   0.02   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.03  -0.01   0.00     0.00   0.00   0.00
    23   7     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    24   6     0.00   0.00   0.00    -0.05  -0.05  -0.02     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.02  -0.01   0.01     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.01   0.00  -0.04     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.46   0.13   0.34     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.09   0.56  -0.09     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.04   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00  -0.17   0.20     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.09   0.16   0.20     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.28  -0.10   0.06     0.00   0.00   0.00
    33   1     0.00   0.00   0.00    -0.16   0.22  -0.10     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.07   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.02   0.01
    40   1     0.00   0.00   0.00     0.01   0.01  -0.01    -0.02   0.01   0.04
    41   1     0.00  -0.02  -0.01     0.00   0.00   0.00     0.03  -0.56  -0.41
    42   1     0.01  -0.01   0.01     0.00   0.00   0.00     0.12  -0.55   0.44
    43   1    -0.06  -0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   1723.8811              1733.9478              1784.9754
 Red. masses --      1.0715                 1.0719                10.4208
 Frc consts  --      1.8761                 1.8987                19.5620
 IR Inten    --    137.9441               119.4184               864.2454
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
     6   7     0.00   0.00   0.00    -0.04  -0.03  -0.05     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.02   0.01  -0.03     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.04   0.00  -0.04     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.01     0.13   0.15   0.72     0.01  -0.01  -0.01
    14   1     0.00   0.00   0.00    -0.02   0.00   0.02     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.02   0.04  -0.01     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.02  -0.03  -0.02     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.59  -0.45   0.15
    19   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.09  -0.02
    20   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.34   0.26  -0.09
    21   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.09   0.02  -0.02
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.42   0.03   0.08
    23   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    24   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.09  -0.03  -0.05
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02  -0.01
    29   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    30   1     0.00  -0.01   0.02     0.00   0.00   0.00    -0.03   0.01  -0.03
    31   1    -0.02   0.01   0.02     0.00   0.00   0.00     0.01  -0.01  -0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.06
    33   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.02
    34   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.11   0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.04  -0.05     0.00   0.00   0.00     0.00   0.00   0.01
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.42  -0.34   0.32     0.00   0.00   0.00    -0.02   0.00  -0.02
    40   1    -0.41  -0.36   0.55     0.00   0.00   0.00     0.02   0.01  -0.01
    41   1    -0.03   0.04   0.03     0.00   0.00   0.00     0.00   0.01   0.01
    42   1     0.01   0.01  -0.02     0.00   0.00   0.00    -0.01   0.02  -0.01
    43   1     0.00   0.00   0.00     0.57   0.33  -0.02    -0.01   0.00   0.00
                    100                    101                    102
                      A                      A                      A
 Frequencies --   1874.0203              3158.7760              3178.3145
 Red. masses --      9.6522                 1.0686                 1.0654
 Frc consts  --     19.9722                 6.2820                 6.3409
 IR Inten    --    795.8416                26.3965                 3.3466
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.54   0.47  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.05  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.01   0.00  -0.01     0.00   0.00   0.00     0.01   0.00  -0.01
     4   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.03   0.07
     5   6    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.02   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8    -0.05  -0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   8    -0.33  -0.28   0.04     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.01  -0.03   0.01     0.00   0.00   0.00    -0.44   0.05  -0.20
    10   1     0.01   0.00   0.00     0.00   0.00   0.00     0.61   0.25  -0.56
    11   1     0.01  -0.01   0.04     0.00   0.00   0.00    -0.05  -0.02   0.02
    12   1    -0.01   0.01  -0.02     0.00   0.00   0.00    -0.01   0.03   0.04
    13   1     0.03  -0.12  -0.08     0.00   0.00   0.00    -0.01  -0.01   0.01
    14   1     0.03  -0.01   0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    15   1    -0.02   0.01  -0.01     0.00   0.00   0.00    -0.05  -0.01   0.03
    16   1    -0.14   0.06   0.02     0.00   0.00   0.00     0.00   0.01  -0.01
    17   1     0.24  -0.38  -0.13     0.00   0.00   0.00     0.00   0.00   0.00
    18   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   7     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   6     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    25   1    -0.05   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00  -0.04   0.06     0.00   0.00   0.00
    27   1     0.01   0.00  -0.01     0.00  -0.12   0.05     0.00   0.00   0.00
    28   1    -0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.12  -0.29  -0.18     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.11   0.71  -0.56     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.03  -0.08   0.04     0.00   0.00   0.00
    33   1     0.00  -0.01   0.00    -0.02  -0.01   0.01     0.00   0.00   0.00
    34   1     0.01   0.01   0.00    -0.01   0.01  -0.03     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    43   1    -0.06  -0.09   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    103                    104                    105
                      A                      A                      A
 Frequencies --   3180.6390              3181.9369              3191.2915
 Red. masses --      1.0667                 1.0693                 1.0621
 Frc consts  --      6.3581                 6.3785                 6.3732
 IR Inten    --     21.8393                31.3338                13.6456
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.06  -0.02
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.01  -0.03
    10   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01   0.02
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.64   0.29  -0.28
    12   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.22   0.36   0.48
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.03   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.00   0.02
    16   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.06   0.08
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.01    -0.01   0.01  -0.04     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   6    -0.02  -0.06   0.01    -0.01  -0.03   0.00     0.00   0.00   0.00
    25   1    -0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.01     0.00   0.01   0.01     0.00   0.00   0.00
    27   1    -0.03   0.77  -0.33    -0.01   0.32  -0.14     0.00   0.00   0.00
    28   1     0.28  -0.05   0.20     0.12  -0.02   0.09     0.00   0.00   0.00
    29   6    -0.02   0.01  -0.01     0.05  -0.03   0.02     0.00   0.00   0.00
    30   1     0.03  -0.08  -0.05     0.06  -0.14  -0.09     0.00   0.00   0.00
    31   1     0.00   0.04  -0.03    -0.01   0.04  -0.03     0.00   0.00   0.00
    32   1     0.11  -0.28   0.15    -0.23   0.56  -0.30     0.00   0.00   0.00
    33   1     0.14   0.11  -0.05    -0.29  -0.22   0.11     0.00   0.00   0.00
    34   1    -0.04   0.03  -0.14     0.11  -0.11   0.43     0.00   0.00   0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    106                    107                    108
                      A                      A                      A
 Frequencies --   3192.1105              3213.2437              3225.9180
 Red. masses --      1.0815                 1.0616                 1.0995
 Frc consts  --      6.4929                 6.4583                 6.7413
 IR Inten    --      7.4476                12.7033                24.1847
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00    -0.04   0.04   0.03     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.14   0.02  -0.06     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.03  -0.01   0.03     0.00   0.00   0.00
    11   1    -0.01   0.00   0.00     0.02   0.01  -0.01     0.00   0.00   0.00
    12   1     0.00  -0.01  -0.01     0.00   0.01   0.01     0.00   0.00   0.00
    13   1     0.00   0.00   0.00    -0.03  -0.02   0.01     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.15  -0.59   0.07     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.62   0.09  -0.45     0.00   0.00   0.00
    16   1     0.00   0.00   0.00    -0.01  -0.01   0.02     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6    -0.02   0.02  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    25   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.03  -0.08  -0.02
    27   1     0.00  -0.04   0.02     0.00   0.00   0.00     0.00   0.09  -0.04
    28   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.09  -0.01   0.06
    29   6    -0.03   0.01  -0.01     0.00   0.00   0.00     0.02   0.01   0.00
    30   1    -0.03   0.07   0.05     0.00   0.00   0.00    -0.30   0.69   0.48
    31   1     0.00   0.02  -0.02     0.00   0.00   0.00    -0.04   0.26  -0.22
    32   1     0.13  -0.33   0.17     0.00   0.00   0.00    -0.01   0.02  -0.01
    33   1     0.21   0.16  -0.08     0.00   0.00   0.00    -0.18  -0.13   0.06
    34   1     0.21  -0.21   0.81     0.00   0.00   0.00    -0.01   0.01  -0.02
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3231.6667              3240.0632              3244.7327
 Red. masses --      1.0899                 1.1037                 1.1058
 Frc consts  --      6.7067                 6.8269                 6.8597
 IR Inten    --      5.6864                 3.5989                12.3966
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.02   0.04  -0.06     0.01   0.01  -0.02     0.00   0.00   0.00
     3   6    -0.02   0.01   0.03     0.03  -0.01  -0.04     0.00   0.00   0.00
     4   6     0.00   0.00   0.00    -0.08   0.00  -0.01     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.06   0.01  -0.03     0.65  -0.09   0.30     0.00   0.00   0.00
    10   1     0.01   0.00   0.00     0.24   0.10  -0.24     0.00   0.00   0.00
    11   1     0.12   0.06  -0.05    -0.24  -0.12   0.10     0.00   0.00   0.00
    12   1     0.11  -0.19  -0.25    -0.14   0.24   0.31     0.00   0.00   0.00
    13   1     0.02   0.01  -0.01    -0.01  -0.01   0.00     0.00   0.00   0.00
    14   1     0.00   0.01   0.00    -0.03  -0.13   0.01     0.00   0.00   0.00
    15   1    -0.03   0.00   0.02     0.04   0.01  -0.03     0.00   0.00   0.00
    16   1    -0.27  -0.50   0.73    -0.07  -0.14   0.20     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.02   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.01   0.03
    29   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.07   0.04
    30   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.11   0.07
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.10  -0.08
    32   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.18   0.42  -0.22
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.65   0.46  -0.23
    34   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01  -0.05
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3250.5437              3263.9429              3282.2732
 Red. masses --      1.1063                 1.1037                 1.1128
 Frc consts  --      6.8872                 6.9274                 7.0632
 IR Inten    --      7.0509                 8.6723                 7.0035
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.05   0.01   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     4   6    -0.05   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     5   6     0.00   0.01   0.00     0.00   0.00   0.00    -0.06  -0.07   0.04
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.40  -0.05   0.19     0.00   0.00   0.00     0.06  -0.01   0.03
    10   1     0.21   0.09  -0.21     0.00   0.00   0.00     0.07   0.03  -0.07
    11   1     0.47   0.23  -0.20     0.00   0.00   0.00     0.02   0.01  -0.01
    12   1     0.18  -0.32  -0.41     0.00   0.00   0.00     0.01  -0.01  -0.01
    13   1    -0.02  -0.01   0.01     0.00   0.00   0.00    -0.04  -0.02   0.02
    14   1    -0.03  -0.12   0.01     0.00   0.00   0.00     0.18   0.74  -0.08
    15   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.50   0.06  -0.36
    16   1     0.07   0.14  -0.20     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   6     0.00   0.00   0.00    -0.06   0.04  -0.06     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00  -0.34   0.14     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.75  -0.09   0.52     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.02  -0.04  -0.03     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.01  -0.06   0.05     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.01  -0.02   0.01     0.00   0.00   0.00
    33   1     0.00   0.00   0.00    -0.02  -0.02   0.01     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    115                    116                    117
                      A                      A                      A
 Frequencies --   3364.9587              3553.8432              3626.3624
 Red. masses --      1.0723                 1.0641                 1.0790
 Frc consts  --      7.1536                 7.9182                 8.3601
 IR Inten    --    735.0698              1159.0971               161.0050
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   7    -0.06  -0.03   0.01     0.00   0.00   0.00     0.01   0.00  -0.07
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.02   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.85   0.42  -0.28     0.00   0.00   0.00    -0.07  -0.04   0.01
    14   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.05   0.00  -0.02     0.00   0.00   0.00    -0.01   0.00   0.01
    16   1     0.00   0.02  -0.02     0.00   0.00   0.00     0.00  -0.01   0.01
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00    -0.05   0.03  -0.02     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00    -0.08  -0.02   0.05     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.84  -0.44   0.30     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.01  -0.02   0.03     0.00   0.00   0.00
    42   1     0.00   0.00   0.00     0.00  -0.03  -0.04     0.00   0.00   0.00
    43   1    -0.02   0.01   0.10     0.00   0.00   0.00    -0.08   0.09   0.99
                    118                    119                    120
                      A                      A                      A
 Frequencies --   3645.7703              3882.2537              3902.7986
 Red. masses --      1.0765                 1.0655                 1.0488
 Frc consts  --      8.4301                 9.4622                 9.4120
 IR Inten    --     72.9206               268.9268               124.5350
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00  -0.06   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   1.00  -0.07     0.00  -0.01   0.00
    23   7     0.03   0.03  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    24   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1    -0.38  -0.45   0.80     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.05  -0.02
    39   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01   0.02
    40   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.05  -0.03   0.02
    41   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.07   0.23  -0.38
    42   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.53   0.71
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    121                    122                    123
                      A                      A                      A
 Frequencies --   3918.6696              4004.1276              4030.2134
 Red. masses --      1.0679                 1.0675                 1.0797
 Frc consts  --      9.6619                10.0840                10.3331
 IR Inten    --    267.7655               164.7632               239.0647
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8    -0.05  -0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.78   0.61  -0.13     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00    -0.05  -0.02   0.03     0.00   0.00   0.00
    38   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.07
    39   1     0.00   0.00   0.00     0.76   0.36  -0.54     0.02   0.01  -0.01
    40   1     0.00   0.00   0.00     0.05  -0.05   0.04     0.01   0.00   0.00
    41   1     0.00   0.00   0.00     0.00  -0.01   0.01    -0.14   0.50  -0.73
    42   1     0.00   0.00   0.00     0.00   0.02   0.03    -0.01  -0.28  -0.34
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  6 and mass  12.00000
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  7 and mass  14.00307
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  8 and mass  15.99491
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  6 and mass  12.00000
 Atom    20 has atomic number  8 and mass  15.99491
 Atom    21 has atomic number  8 and mass  15.99491
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  7 and mass  14.00307
 Atom    24 has atomic number  6 and mass  12.00000
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  1 and mass   1.00783
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  1 and mass   1.00783
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number  1 and mass   1.00783
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number 29 and mass  62.92960
 Atom    36 has atomic number 17 and mass  34.96885
 Atom    37 has atomic number  8 and mass  15.99491
 Atom    38 has atomic number  8 and mass  15.99491
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  1 and mass   1.00783
 Atom    41 has atomic number  1 and mass   1.00783
 Atom    42 has atomic number  1 and mass   1.00783
 Atom    43 has atomic number  1 and mass   1.00783
 Molecular mass:   365.05406 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3902.17357********************
           X            0.99991  -0.01301  -0.00342
           Y            0.01294   0.99971  -0.02012
           Z            0.00368   0.02007   0.99979
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02220     0.00829     0.00725
 Rotational constants (GHZ):           0.46250     0.17268     0.15106
 Zero-point vibrational energy     982780.5 (Joules/Mol)
                                  234.89017 (Kcal/Mol)
 Warning -- explicit consideration of  37 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     27.79    38.77    66.75    70.69    86.53
          (Kelvin)             96.36   111.55   117.33   119.88   136.03
                              147.02   159.04   167.29   192.03   194.93
                              214.84   266.55   300.27   312.98   330.65
                              352.81   361.37   390.53   428.81   440.74
                              453.90   466.46   481.24   487.33   568.92
                              634.26   656.18   674.26   738.22   790.62
                              836.86   877.75   894.88   909.51   921.04
                              967.13   981.91  1040.67  1126.18  1158.67
                             1218.41  1236.03  1297.62  1309.50  1311.94
                             1319.87  1353.70  1372.30  1387.66  1414.04
                             1416.18  1443.66  1458.47  1491.71  1574.67
                             1589.08  1597.70  1610.39  1643.08  1659.50
                             1687.64  1780.39  1810.26  1815.50  1817.69
                             1822.67  1833.86  1900.07  1908.48  1919.29
                             1919.94  1963.31  1986.72  1995.05  1997.33
                             2027.98  2037.50  2066.04  2073.14  2097.29
                             2131.40  2137.41  2198.22  2221.31  2238.96
                             2239.62  2247.51  2252.01  2269.25  2271.93
                             2379.96  2480.28  2494.76  2568.18  2696.29
                             4544.77  4572.88  4576.22  4578.09  4591.55
                             4592.73  4623.14  4641.37  4649.64  4661.72
                             4668.44  4676.80  4696.08  4722.45  4841.42
                             5113.18  5217.52  5245.44  5585.69  5615.25
                             5638.08  5761.04  5798.57
 
 Zero-point correction=                           0.374321 (Hartree/Particle)
 Thermal correction to Energy=                    0.399226
 Thermal correction to Enthalpy=                  0.400170
 Thermal correction to Gibbs Free Energy=         0.316559
 Sum of electronic and zero-point Energies=          -3055.203912
 Sum of electronic and thermal Energies=             -3055.179007
 Sum of electronic and thermal Enthalpies=           -3055.178063
 Sum of electronic and thermal Free Energies=        -3055.261674
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  250.518             87.654            175.974
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.578
 Rotational               0.889              2.981             34.543
 Vibrational            248.741             81.693             96.476
 Vibration     1          0.593              1.986              6.703
 Vibration     2          0.593              1.984              6.043
 Vibration     3          0.595              1.979              4.966
 Vibration     4          0.595              1.978              4.852
 Vibration     5          0.597              1.973              4.452
 Vibration     6          0.598              1.970              4.240
 Vibration     7          0.599              1.964              3.952
 Vibration     8          0.600              1.962              3.853
 Vibration     9          0.600              1.961              3.811
 Vibration    10          0.603              1.953              3.564
 Vibration    11          0.604              1.947              3.412
 Vibration    12          0.606              1.941              3.259
 Vibration    13          0.608              1.936              3.161
 Vibration    14          0.613              1.920              2.895
 Vibration    15          0.613              1.918              2.867
 Vibration    16          0.618              1.903              2.681
 Vibration    17          0.631              1.860              2.275
 Vibration    18          0.642              1.827              2.055
 Vibration    19          0.646              1.814              1.980
 Vibration    20          0.652              1.795              1.880
 Vibration    21          0.660              1.771              1.765
 Vibration    22          0.663              1.761              1.722
 Vibration    23          0.675              1.726              1.587
 Vibration    24          0.691              1.677              1.428
 Vibration    25          0.697              1.662              1.382
 Vibration    26          0.703              1.644              1.333
 Vibration    27          0.709              1.627              1.289
 Vibration    28          0.716              1.607              1.238
 Vibration    29          0.719              1.598              1.218
 Vibration    30          0.762              1.480              0.980
 Vibration    31          0.801              1.381              0.824
 Vibration    32          0.814              1.347              0.778
 Vibration    33          0.826              1.320              0.741
 Vibration    34          0.868              1.221              0.626
 Vibration    35          0.905              1.141              0.545
 Vibration    36          0.938              1.071              0.482
 Vibration    37          0.969              1.011              0.433
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.247221-145       -145.606915       -335.272312
 Total V=0       0.370312D+27         26.568568         61.176388
 Vib (Bot)       0.570617-161       -161.243656       -371.277238
 Vib (Bot)    1  0.107250D+02          1.030399          2.372580
 Vib (Bot)    2  0.768528D+01          0.885659          2.039306
 Vib (Bot)    3  0.445750D+01          0.649092          1.494589
 Vib (Bot)    4  0.420787D+01          0.624063          1.436958
 Vib (Bot)    5  0.343341D+01          0.535726          1.233555
 Vib (Bot)    6  0.308085D+01          0.488670          1.125204
 Vib (Bot)    7  0.265727D+01          0.424435          0.977299
 Vib (Bot)    8  0.252478D+01          0.402223          0.926154
 Vib (Bot)    9  0.247047D+01          0.392779          0.904408
 Vib (Bot)   10  0.217285D+01          0.337030          0.776039
 Vib (Bot)   11  0.200759D+01          0.302674          0.696934
 Vib (Bot)   12  0.185267D+01          0.267798          0.616627
 Vib (Bot)   13  0.175906D+01          0.245280          0.564778
 Vib (Bot)   14  0.152608D+01          0.183578          0.422704
 Vib (Bot)   15  0.150265D+01          0.176857          0.407229
 Vib (Bot)   16  0.135819D+01          0.132960          0.306153
 Vib (Bot)   17  0.108217D+01          0.034294          0.078965
 Vib (Bot)   18  0.952182D+00         -0.021280         -0.048999
 Vib (Bot)   19  0.910232D+00         -0.040848         -0.094055
 Vib (Bot)   20  0.857095D+00         -0.066971         -0.154207
 Vib (Bot)   21  0.797708D+00         -0.098156         -0.226012
 Vib (Bot)   22  0.776645D+00         -0.109778         -0.252772
 Vib (Bot)   23  0.711492D+00         -0.147830         -0.340391
 Vib (Bot)   24  0.638798D+00         -0.194636         -0.448166
 Vib (Bot)   25  0.618588D+00         -0.208598         -0.480316
 Vib (Bot)   26  0.597469D+00         -0.223684         -0.515052
 Vib (Bot)   27  0.578354D+00         -0.237806         -0.547569
 Vib (Bot)   28  0.557071D+00         -0.254090         -0.585063
 Vib (Bot)   29  0.548656D+00         -0.260700         -0.600284
 Vib (Bot)   30  0.452256D+00         -0.344615         -0.793506
 Vib (Bot)   31  0.391882D+00         -0.406844         -0.936794
 Vib (Bot)   32  0.374153D+00         -0.426951         -0.983091
 Vib (Bot)   33  0.360341D+00         -0.443286         -1.020703
 Vib (Bot)   34  0.316579D+00         -0.499517         -1.150181
 Vib (Bot)   35  0.285721D+00         -0.544057         -1.252738
 Vib (Bot)   36  0.261550D+00         -0.582445         -1.341129
 Vib (Bot)   37  0.242221D+00         -0.615788         -1.417904
 Vib (V=0)       0.854726D+11         10.931827         25.171462
 Vib (V=0)    1  0.112367D+02          1.050638          2.419183
 Vib (V=0)    2  0.820152D+01          0.913895          2.104320
 Vib (V=0)    3  0.498546D+01          0.697705          1.606525
 Vib (V=0)    4  0.473748D+01          0.675547          1.555505
 Vib (V=0)    5  0.396963D+01          0.598750          1.378673
 Vib (V=0)    6  0.362116D+01          0.558847          1.286793
 Vib (V=0)    7  0.320390D+01          0.505679          1.164369
 Vib (V=0)    8  0.307381D+01          0.487677          1.122919
 Vib (V=0)    9  0.302056D+01          0.480087          1.105442
 Vib (V=0)   10  0.272964D+01          0.436105          1.004168
 Vib (V=0)   11  0.256891D+01          0.409750          0.943483
 Vib (V=0)   12  0.241895D+01          0.383627          0.883335
 Vib (V=0)   13  0.232874D+01          0.367121          0.845326
 Vib (V=0)   14  0.210590D+01          0.323439          0.744745
 Vib (V=0)   15  0.208365D+01          0.318825          0.734122
 Vib (V=0)   16  0.194730D+01          0.289433          0.666444
 Vib (V=0)   17  0.169209D+01          0.228424          0.525966
 Vib (V=0)   18  0.157548D+01          0.197412          0.454558
 Vib (V=0)   19  0.153852D+01          0.187103          0.430821
 Vib (V=0)   20  0.149228D+01          0.173849          0.400302
 Vib (V=0)   21  0.144146D+01          0.158801          0.365653
 Vib (V=0)   22  0.142368D+01          0.153411          0.353242
 Vib (V=0)   23  0.136961D+01          0.136597          0.314526
 Vib (V=0)   24  0.131121D+01          0.117673          0.270951
 Vib (V=0)   25  0.129539D+01          0.112402          0.258815
 Vib (V=0)   26  0.127908D+01          0.106899          0.246143
 Vib (V=0)   27  0.126452D+01          0.101926          0.234694
 Vib (V=0)   28  0.124855D+01          0.096406          0.221983
 Vib (V=0)   29  0.124231D+01          0.094230          0.216972
 Vib (V=0)   30  0.117419D+01          0.069739          0.160581
 Vib (V=0)   31  0.113527D+01          0.055100          0.126873
 Vib (V=0)   32  0.112449D+01          0.050956          0.117331
 Vib (V=0)   33  0.111632D+01          0.047787          0.110034
 Vib (V=0)   34  0.109180D+01          0.038141          0.087824
 Vib (V=0)   35  0.107588D+01          0.031763          0.073138
 Vib (V=0)   36  0.106428D+01          0.027055          0.062296
 Vib (V=0)   37  0.105558D+01          0.023492          0.054092
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.274152D+09          8.437991         19.429192
 Rotational      0.790169D+07          6.897720         15.882587
 
                                                    Pro_RR_H_Neu_Pro_CuCl_H2O.xyz
                                                             IR Spectrum
 
     44 333    33333333333333333311111111111111111111111111111111111111111111                                                        
     00 998    665322222222111111877765555555544444443333333322222211111100009999999998887766666655544433333322222221111111          
     30 108    4256865443219988757832577665542885431188863322766653754110931088654111054082874321851654933210975431084331109887664421
     04 932    6645241502632121894544497527648618166087154461573287332904474343441720297533220220203961594456811508959536125328709679
 
     XX XXX    XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX XXX     XXX              XXXXX      X  XX   X   X        XX                  X      X  X  X X  X         X                   
     XX X X     XXX              XX  X      X  X    X   X        X                   X         X  X X  X         X                   
     X  X X      XX              XX         X       X   X        X                             X                                     
        X X      XX              XX                                                            X                                     
                 XX              XX                                                                                                  
                 XX              XX                                                                                                  
                 XX              XX                                                                                                  
                 XX              XX                                                                                                  
                 XX              XX                                                                                                  
                 XX              XX                                                                                                  
                 XX              XX                                                                                                  
                 XX              XX                                                                                                  
                 X               XX                                                                                                  
                 X                X                                                                                                  
                 X                                                                                                                   
                 X                                                                                                                   
                 X                                                                                                                   
                 X                                                                                                                   
                 X                                                                                                                   
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000901    0.000000948    0.000004191
      2        6           0.000000273    0.000001216    0.000001595
      3        6           0.000000724   -0.000004235    0.000001687
      4        6           0.000000140   -0.000005903   -0.000003403
      5        6          -0.000001737   -0.000001165   -0.000005971
      6        7          -0.000001229    0.000002453   -0.000003424
      7        8           0.000002394    0.000000117    0.000008373
      8        8           0.000000474    0.000001343    0.000001169
      9        1          -0.000000233   -0.000008489   -0.000004299
     10        1          -0.000000287   -0.000007565   -0.000004194
     11        1           0.000001372   -0.000003599    0.000003016
     12        1           0.000001815   -0.000006681    0.000004520
     13        1          -0.000001484    0.000002512   -0.000004342
     14        1          -0.000002363   -0.000001281   -0.000009877
     15        1          -0.000001595    0.000000155   -0.000006056
     16        1           0.000000441    0.000003606    0.000004513
     17        1           0.000003263   -0.000000427    0.000010121
     18        6          -0.000001323    0.000006232   -0.000002815
     19        6          -0.000000037    0.000006895    0.000002487
     20        8          -0.000002636    0.000004988   -0.000005746
     21        8          -0.000002064    0.000008537   -0.000004089
     22        1          -0.000003065    0.000008438   -0.000007728
     23        7           0.000000498    0.000004986    0.000003036
     24        6           0.000001877    0.000000391    0.000007215
     25        1           0.000000340    0.000006922    0.000004806
     26        6           0.000001799   -0.000001047    0.000006043
     27        1           0.000002611    0.000001989    0.000010816
     28        1           0.000001988   -0.000002654    0.000006329
     29        6           0.000001052    0.000004166    0.000005595
     30        1           0.000002846   -0.000002638    0.000009576
     31        1           0.000001507   -0.000004036    0.000003300
     32        1           0.000001721    0.000006212    0.000008940
     33        1           0.000000555    0.000003973    0.000003705
     34        1          -0.000000357    0.000010748    0.000003660
     35       29          -0.000000960    0.000001819   -0.000001292
     36       17          -0.000002823    0.000002622   -0.000009666
     37        8          -0.000000289   -0.000004930   -0.000002046
     38        8          -0.000001119   -0.000009651   -0.000007985
     39        1          -0.000000058   -0.000006772   -0.000003653
     40        1          -0.000000333   -0.000007394   -0.000004559
     41        1          -0.000001316   -0.000012562   -0.000010285
     42        1          -0.000001887   -0.000006599   -0.000010514
     43        1          -0.000001393    0.000006361   -0.000002751
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012562 RMS     0.000004792
 Red2BG is reusing G-inverse.
 Leave Link  716 at Thu Sep  1 04:09:08 2022, MaxMem=  1073741824 cpu:        16.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-SC-0327\Freq\UBHandHLYP\6-31++G(d,p)\C10H23Cl1Cu1N2O6(2+
 ,2)\JDB488\01-Sep-2022\0\\#P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFin
 e) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Pro_RR_H_Neu_
 Pro_CuCl_H2O.xyz\\2,2\C,1.8205433605,1.6402537808,-0.4743595067\C,3.22
 44395219,1.2426239033,-0.8716524338\C,4.2504550281,1.3322685766,0.2856
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 2=0.752339\S2-1=0.\S2A=0.750004\RMSD=3.126e-09\RMSF=4.792e-06\ZeroPoin
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 TRUST EVERYONE, BUT CUT THE CARDS.
 Job cpu time:       8 days 20 hours 50 minutes 46.8 seconds.
 File lengths (MBytes):  RWF=   2831 Int=      0 D2E=      0 Chk=     44 Scr=      1
 Normal termination of Gaussian 09 at Thu Sep  1 04:09:11 2022.
